25044101 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 16 8 8 8 8 8 7 7 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 2 2 3 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 16 17 18 19 19 20 20 21 21 22 23 23 23 24 24 25 25 4 5 8 12 13 14 15 17 9 10 11 23 35 12 15 13 26 27 14 28 29 17 30 31 32 33 16 18 19 18 20 21 34 22 36 22 37 38 24 39 40 25 41 42 43 2 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 3.732 2 5.4641 4.232 3.232 5.4641 3.732 2.866 4.5981 2.866 3.732 4.5981 2 2.866 5.4641 6.3301 5.4641 6.3301 7.2241 7.2241 8.1301 8.1301 2.866 2 2 2.4675 3.2646 4.3426 3.9441 1.3894 1.788 3.2646 2.4675 7.2169 2.3291 7.2169 8.6659 8.6659 3.0781 3.4766 1.4631 1.4631 2.5369 -0.25 2.75 2.75 -1.116 0.616 -1.25 1.75 -0.75 1.25 1.25 2.75 0.25 1.75 3.25 1.75 1.25 -0.25 0.25 1.7847 -0.2847 1.2708 0.2292 -1.75 -2.25 -3.25 0.7751 0.7751 2.6423 3.3326 1.8577 1.1674 3.725 3.725 2.4046 -0.44 -0.9046 1.5829 -0.0829 -2.3326 -1.6423 -1.94 -3.56 -3.56 8 8 8 8 8 8 16 16 18 19 20 21 18 19 20 21 22 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 701 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000000000000003C4080000000000000810000001E04104000000C0CE1D8063000834004028802A4524070C200002400000888818800C80A20328095318721002090009889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-allyl-3-morpholino-1,4-dioxo-naphthalene-2-sulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-morpholinyl)-1,4-dioxo-N-prop-2-enyl-2-naphthalenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-morpholin-4-yl-1,4-dioxo-<I>N</I>-prop-2-enylnaphthalene-2-sulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-morpholin-4-yl-1,4-dioxo-N-prop-2-enylnaphthalene-2-sulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-morpholin-4-yl-1,4-bis(oxidanylidene)-N-prop-2-enyl-naphthalene-2-sulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-allyl-1,4-diketo-3-morpholino-naphthalene-2-sulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H18N2O5S/c1-2-7-18-25(22,23)17-14(19-8-10-24-11-9-19)15(20)12-5-3-4-6-13(12)16(17)21/h2-6,18H,1,7-11H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JBVKJOZQEGMONB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.09364285 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H18N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCNS(=O)(=O)C1=C(C(=O)C2=CC=CC=C2C1=O)N3CCOCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCNS(=O)(=O)C1=C(C(=O)C2=CC=CC=C2C1=O)N3CCOCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.09364285 25 0 0 0 0 0 0 0 1 -1