60601098 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 7 7 7 7 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 1 1 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 21 22 22 22 23 23 23 24 25 25 26 26 27 27 28 2 3 5 14 21 9 10 11 12 13 18 21 46 24 27 11 29 30 12 31 32 33 34 35 36 15 37 38 16 17 39 40 41 18 42 19 43 20 20 44 45 22 23 47 48 24 49 50 25 26 51 28 52 28 53 54 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 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 7.1962 8.1962 6.1962 6.3301 7.1962 7.1962 5.4641 3.732 8.0622 6.3301 8.0622 6.3301 7.1962 7.1962 8.0622 6.3301 8.0622 6.3301 8.0622 7.1962 5.4641 4.5981 4.5981 3.732 2.866 2 2.866 2 8.2742 8.6728 5.7196 6.1181 8.6728 8.2742 6.1181 5.7196 6.9841 6.5856 8.3722 8.5991 7.7522 5.7932 8.5991 8.5991 7.1962 4.9272 4.386 3.9875 4.8101 5.2087 2.866 1.4631 2.866 1.4631 1.5 1.5 1.5 -3 2.5 4.5 -1.5 -5.5 3 3 4 4 5.5 0.5 6 -0 -0 -1 -1 -1.5 -2.5 -3 -4 -4.5 -4 -4.5 -6 -5.5 2.4174 3.1077 3.1077 2.4174 3.8923 4.5826 4.5826 3.8923 6.0826 5.3923 5.4631 6.31 6.5369 0.31 0.31 -1.31 -2.12 -1.19 -2.4174 -3.1077 -4.5826 -3.8923 -3.38 -4.19 -6.62 -5.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 16 17 18 19 24 25 26 27 24 27 16 17 18 19 20 20 25 26 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 599 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 00000371E07BB0004000000000000000000000000000000000003C588000000000000001C000001E04104000000808C1D6043EC193C81002A80135775470C2803031022008D8393864980860F2C0919194200C609400C8C8071C88808000000000200000000000000040000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-3-(2-pyridyl)propanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-[(4-ethyl-1-piperazinyl)sulfonyl]phenyl]-3-(2-pyridinyl)propanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-3-pyridin-2-ylpropanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-3-pyridin-2-ylpropanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-3-pyridin-2-yl-propanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-(4-ethylpiperazino)sulfonylphenyl]-3-(2-pyridyl)propionamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H26N4O3S/c1-2-23-12-14-24(15-13-23)28(26,27)19-8-5-7-18(16-19)22-20(25)10-9-17-6-3-4-11-21-17/h3-8,11,16H,2,9-10,12-15H2,1H3,(H,22,25) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QLOATZSCGHSGDG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.17256188 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H26N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)CCC3=CC=CC=N3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)CCC3=CC=CC=N3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 91 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.17256188 28 0 0 0 0 0 0 0 1 -1