4-amino-N-octylsulfonylbenzenesulfonamide;8-amino-N-octylsulfonylnaphthalene-1-sulfonamide;bis((4-butoxyphenyl)-diphenylsulfanium);N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)

C127H168F9N9O21S12+4 — CID 157214724

IUPAC4-amino-N-octylsulfonylbenzenesulfonamide;8-amino-N-octylsulfonylnaphthalene-1-sulfonamide;bis((4-butoxyphenyl)-diphenylsulfanium);N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)
SMILESCCCCCCCCC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1cccc2cccc(N)c12.CCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CC1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1
InChIInChI=1S/2C22H23OS.C18H26N2O4S2.C18H30N2O3S.C14H24N2O4S2.2C12H15OS.C9H12F9N3O6S3/c2*1-2-3-18-23-19-14-16-22(17-15-19)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21;1-2-3-4-5-6-7-14-25(21,22)20-26(23,24)17-13-9-11-15-10-8-12-16(19)18(15)17;1-4-5-6-7-8-9-10-18(21)19-24(22,23)17-13-11-16(12-14-17)15-20(2)3;1-2-3-4-5-6-7-12-21(17,18)16-22(19,20)14-10-8-13(15)9-11-14;2*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-20-2-4-21(5-3-20)30(26,27)8(14,15)6(10,11)7(12,13)28(22,23)19-29(24,25)9(16,17)18/h2*4-17H,2-3,18H2,1H3;8-13,20H,2-7,14,19H2,1H3;11-14H,4-10,15H2,1-3H3,(H,19,21);8-11,16H,2-7,12,15H2,1H3;2*1-3,6-7H,4-5,8-10H2;19H,2-5H2,1H3/q2*+1;;;;2*+1;
InChIKeyASGZUJBWZZJXEF-UHFFFAOYSA-N
MW2712.57 g/mol
LogP25.57
Rot. Bonds58

About 4-amino-N-octylsulfonylbenzenesulfonamide;8-amino-N-octylsulfonylnaphthalene-1-sulfonamide;bis((4-butoxyphenyl)-diphenylsulfanium);N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)

4-amino-N-octylsulfonylbenzenesulfonamide;8-amino-N-octylsulfonylnaphthalene-1-sulfonamide;bis((4-butoxyphenyl)-diphenylsulfanium);N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone) (PubChem CID 157214724) has the molecular formula C127H168F9N9O21S12+4 and a molecular weight of 2712.57 g/mol. Its IUPAC name is 4-amino-N-octylsulfonylbenzenesulfonamide;8-amino-N-octylsulfonylnaphthalene-1-sulfonamide;bis((4-butoxyphenyl)-diphenylsulfanium);N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone).

Molecular Properties

Compound Name4-amino-N-octylsulfonylbenzenesulfonamide;8-amino-N-octylsulfonylnaphthalene-1-sulfonamide;bis((4-butoxyphenyl)-diphenylsulfanium);N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)
PubChem CID157214724
Molecular FormulaC127H168F9N9O21S12+4
Molecular Weight2712.57 g/mol
Exact Mass2709.88
IUPAC Name4-amino-N-octylsulfonylbenzenesulfonamide;8-amino-N-octylsulfonylnaphthalene-1-sulfonamide;bis((4-butoxyphenyl)-diphenylsulfanium);N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)
SMILESCCCCCCCCC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1cccc2cccc(N)c12.CCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CC1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1
InChIInChI=1S/2C22H23OS.C18H26N2O4S2.C18H30N2O3S.C14H24N2O4S2.2C12H15OS.C9H12F9N3O6S3/c2*1-2-3-18-23-19-14-16-22(17-15-19)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21;1-2-3-4-5-6-7-14-25(21,22)20-26(23,24)17-13-9-11-15-10-8-12-16(19)18(15)17;1-4-5-6-7-8-9-10-18(21)19-24(22,23)17-13-11-16(12-14-17)15-20(2)3;1-2-3-4-5-6-7-12-21(17,18)16-22(19,20)14-10-8-13(15)9-11-14;2*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-20-2-4-21(5-3-20)30(26,27)8(14,15)6(10,11)7(12,13)28(22,23)19-29(24,25)9(16,17)18/h2*4-17H,2-3,18H2,1H3;8-13,20H,2-7,14,19H2,1H3;11-14H,4-10,15H2,1-3H3,(H,19,21);8-11,16H,2-7,12,15H2,1H3;2*1-3,6-7H,4-5,8-10H2;19H,2-5H2,1H3/q2*+1;;;;2*+1;
InChIKeyASGZUJBWZZJXEF-UHFFFAOYSA-N
XLogP25.57
TPSA452.67 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds58
Heavy Atoms178
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002712.57
LogP ≤ 525.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-octylsulfonylbenzenesulfonamide;8-amino-N-octylsulfonylnaphthalene-1-sulfonamide;bis((4-butoxyphenyl)-diphenylsulfanium);N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)?
The IUPAC name of 4-amino-N-octylsulfonylbenzenesulfonamide;8-amino-N-octylsulfonylnaphthalene-1-sulfonamide;bis((4-butoxyphenyl)-diphenylsulfanium);N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone) (CID 157214724) is 4-amino-N-octylsulfonylbenzenesulfonamide;8-amino-N-octylsulfonylnaphthalene-1-sulfonamide;bis((4-butoxyphenyl)-diphenylsulfanium);N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone).
What is the SMILES notation for 4-amino-N-octylsulfonylbenzenesulfonamide;8-amino-N-octylsulfonylnaphthalene-1-sulfonamide;bis((4-butoxyphenyl)-diphenylsulfanium);N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)?
The canonical SMILES for 4-amino-N-octylsulfonylbenzenesulfonamide;8-amino-N-octylsulfonylnaphthalene-1-sulfonamide;bis((4-butoxyphenyl)-diphenylsulfanium);N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone) is CCCCCCCCC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1cccc2cccc(N)c12.CCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CC1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.
What is the InChIKey of 4-amino-N-octylsulfonylbenzenesulfonamide;8-amino-N-octylsulfonylnaphthalene-1-sulfonamide;bis((4-butoxyphenyl)-diphenylsulfanium);N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)?
The InChIKey is ASGZUJBWZZJXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H23OS.C18H26N2O4S2.C18H30N2O3S.C14H24N2O4S2.2C12H15OS.C9H12F9N3O6S3/c2*1-2-3-18-23-19-14-16-22(17-15-19)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21;1-2-3-4-5-6-7-14-25(21,22)20-26(23,24)17-13-9-11-15-10-8-12-16(19)18(15)17;1-4-5-6-7-8-9-10-18(21)19-24(22,23)17-13-11-16(12-14-17)15-20(2)3;1-2-3-4-5-6-7-12-21(17,18)16-22(19,20)14-10-8-13(15)9-11-14;2*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-20-2-4-21(5-3-20)30(26,27)8(14,15)6(10,11)7(12,13)28(22,23)19-29(24,25)9(16,17)18/h2*4-17H,2-3,18H2,1H3;8-13,20H,2-7,14,19H2,1H3;11-14H,4-10,15H2,1-3H3,(H,19,21);8-11,16H,2-7,12,15H2,1H3;2*1-3,6-7H,4-5,8-10H2;19H,2-5H2,1H3/q2*+1;;;;2*+1;.
What are the key properties of 4-amino-N-octylsulfonylbenzenesulfonamide;8-amino-N-octylsulfonylnaphthalene-1-sulfonamide;bis((4-butoxyphenyl)-diphenylsulfanium);N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)?
4-amino-N-octylsulfonylbenzenesulfonamide;8-amino-N-octylsulfonylnaphthalene-1-sulfonamide;bis((4-butoxyphenyl)-diphenylsulfanium);N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone) has a molecular weight of 2712.57 g/mol, XLogP of 25.57, 58 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-octylsulfonylbenzenesulfonamide;8-amino-N-octylsulfonylnaphthalene-1-sulfonamide;bis((4-butoxyphenyl)-diphenylsulfanium);N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanamide;1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone) is sourced from PubChem (CID 157214724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).