67193976 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 22 22 24 24 25 25 26 26 27 28 29 29 30 30 2 3 6 15 14 28 10 11 12 13 14 23 28 48 20 26 12 31 32 13 33 34 35 36 37 38 16 18 19 17 39 40 20 41 42 21 43 22 44 24 23 45 23 46 25 47 27 49 27 50 51 29 30 52 53 54 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 3.732 4.732 2.732 2.866 2 3.732 3.732 3.732 5.4641 4.5981 2.866 4.5981 2.866 3.732 3.732 4.5981 4.5981 2.866 4.5981 5.4641 2.866 4.5981 3.732 6.3301 7.1962 6.3301 7.1962 2.866 2.866 2 4.8101 5.2087 2.2554 2.654 5.2087 4.8101 2.654 2.2554 4.8101 5.2087 4.386 3.9875 2.3291 5.135 2.3291 5.135 6.3301 4.269 7.7331 6.3301 7.7331 3.403 1.4631 2 -0.75 -0.75 -0.75 3.75 -4.75 0.25 2.25 -4.75 6.25 0.75 0.75 1.75 1.75 3.25 -1.75 3.75 4.75 -2.25 -2.25 5.25 -3.25 -3.25 -3.75 4.75 5.25 6.75 6.25 -5.25 -6.25 -6.75 0.1674 0.8577 0.8577 0.1674 1.6423 2.3326 2.3326 1.6423 3.1674 3.8577 5.3326 4.6423 -1.94 -1.94 -3.56 -3.56 4.13 -5.06 4.94 7.37 6.56 -6.56 -6.44 -7.37 8 8 8 8 8 8 8 8 8 8 8 8 9 9 15 15 18 19 20 21 22 24 25 26 20 26 18 19 21 22 24 23 23 25 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 705 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB8004000000000000000000000000000000000003C588000000000000001C000001E04104000000808C1D6043CC193C81002A80135775470C2803031022008D8393864D80860F2C09191942008609600C8C8871C88808000040000000000000008000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-[4-[3-(2-pyridyl)propanoyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-[[4-[1-oxo-3-(2-pyridinyl)propyl]-1-piperazinyl]sulfonyl]phenyl]-2-propenamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[4-[4-(3-pyridin-2-ylpropanoyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-[4-(3-pyridin-2-ylpropanoyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-[4-(3-pyridin-2-ylpropanoyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-[4-[3-(2-pyridyl)propanoyl]piperazino]sulfonylphenyl]acrylamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H24N4O4S/c1-2-20(26)23-18-6-9-19(10-7-18)30(28,29)25-15-13-24(14-16-25)21(27)11-8-17-5-3-4-12-22-17/h2-7,9-10,12H,1,8,11,13-16H2,(H,23,26) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VGSNEHIVCUKWRC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.15182643 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H24N4O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C=CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)CCC3=CC=CC=N3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C=CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)CCC3=CC=CC=N3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.15182643 30 0 0 0 0 0 0 0 1 -1