3-[2-[2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid

C51H50N2O10S4 — CID 161125110

IUPAC3-[2-[2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCCC(C)(C)c1ccc(S(=O)(=O)Nc2ccccc2CCc2cccc(C(=O)O)c2)cc1.O=C(O)c1cccc(CCc2ccccc2NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)cs2)c1
InChIInChI=1S/C26H29NO4S.C25H21NO6S3/c1-4-26(2,3)22-14-16-23(17-15-22)32(30,31)27-24-11-6-5-9-20(24)13-12-19-8-7-10-21(18-19)25(28)29;27-25(28)20-9-6-7-18(15-20)13-14-19-8-4-5-12-23(19)26-35(31,32)24-16-22(17-33-24)34(29,30)21-10-2-1-3-11-21/h5-11,14-18,27H,4,12-13H2,1-3H3,(H,28,29);1-12,15-17,26H,13-14H2,(H,27,28)
InChIKeyULLPGIGMCZNYGE-UHFFFAOYSA-N
MW979.23 g/mol
LogP10.52
Rot. Bonds18

About 3-[2-[2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid

3-[2-[2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid (PubChem CID 161125110) has the molecular formula C51H50N2O10S4 and a molecular weight of 979.23 g/mol. Its IUPAC name is 3-[2-[2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
PubChem CID161125110
Molecular FormulaC51H50N2O10S4
Molecular Weight979.23 g/mol
Exact Mass978.23
IUPAC Name3-[2-[2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCCC(C)(C)c1ccc(S(=O)(=O)Nc2ccccc2CCc2cccc(C(=O)O)c2)cc1.O=C(O)c1cccc(CCc2ccccc2NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)cs2)c1
InChIInChI=1S/C26H29NO4S.C25H21NO6S3/c1-4-26(2,3)22-14-16-23(17-15-22)32(30,31)27-24-11-6-5-9-20(24)13-12-19-8-7-10-21(18-19)25(28)29;27-25(28)20-9-6-7-18(15-20)13-14-19-8-4-5-12-23(19)26-35(31,32)24-16-22(17-33-24)34(29,30)21-10-2-1-3-11-21/h5-11,14-18,27H,4,12-13H2,1-3H3,(H,28,29);1-12,15-17,26H,13-14H2,(H,27,28)
InChIKeyULLPGIGMCZNYGE-UHFFFAOYSA-N
XLogP10.52
TPSA201.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.23
LogP ≤ 510.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[2-[2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid with MolForge

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Related Compounds

4-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688852
3-[3-[2-[(4-ethylphenyl)sulfonylamino]phenyl]propyl]benzoic acid
CID 68688402
3-[2-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 87541848
3-[2-[2-(hexadecylsulfonylamino)phenyl]ethyl]benzoic acid
CID 68691257
5-[[2-[(4-fluorophenyl)sulfonylamino]phenyl]sulfamoyl]thiophene-3-carboxylic acid
CID 25352849
3-[[2-(hydroxymethyl)phenyl]sulfamoyl]benzoic acid
CID 43218183
3-[2-[2-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[(5-fluoro-2-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 158528595
3-[2-[4-[(4-ethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 157114647
3-[3-[2-[(2,4-difluorophenyl)sulfonylamino]phenyl]propyl]benzoic acid
CID 68691946
3-[2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688304
4-[2-[2-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 161124123
3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688780

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 3-[2-[2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid (CID 161125110) is 3-[2-[2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid is CCC(C)(C)c1ccc(S(=O)(=O)Nc2ccccc2CCc2cccc(C(=O)O)c2)cc1.O=C(O)c1cccc(CCc2ccccc2NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)cs2)c1.
What is the InChIKey of 3-[2-[2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
The InChIKey is ULLPGIGMCZNYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4S.C25H21NO6S3/c1-4-26(2,3)22-14-16-23(17-15-22)32(30,31)27-24-11-6-5-9-20(24)13-12-19-8-7-10-21(18-19)25(28)29;27-25(28)20-9-6-7-18(15-20)13-14-19-8-4-5-12-23(19)26-35(31,32)24-16-22(17-33-24)34(29,30)21-10-2-1-3-11-21/h5-11,14-18,27H,4,12-13H2,1-3H3,(H,28,29);1-12,15-17,26H,13-14H2,(H,27,28).
What are the key properties of 3-[2-[2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
3-[2-[2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid has a molecular weight of 979.23 g/mol, XLogP of 10.52, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 161125110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).