2-[2-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-5-(trifluoromethoxy)phenyl]-2-(4-chloro-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetic acid

C40H31Cl2F6N3O9S2 — CID 87311415

IUPAC2-[2-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-5-(trifluoromethoxy)phenyl]-2-(4-chloro-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetic acid
SMILESO=C(O)C(c1cc(OC(F)(F)F)ccc1S(=O)(=O)N(CC(=O)N1CCCC1c1ccccc1)c1ccc(Cl)cc1)N(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C40H31Cl2F6N3O9S2/c41-26-8-12-28(13-9-26)50(24-36(52)49-22-4-7-34(49)25-5-2-1-3-6-25)62(57,58)35-21-18-31(60-40(46,47)48)23-33(35)37(38(53)54)51(29-14-10-27(42)11-15-29)61(55,56)32-19-16-30(17-20-32)59-39(43,44)45/h1-3,5-6,8-21,23,34,37H,4,7,22,24H2,(H,53,54)
InChIKeyLGBXVITWPWOUPK-UHFFFAOYSA-N
MW946.73 g/mol
LogP9.37
Rot. Bonds14

About 2-[2-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-5-(trifluoromethoxy)phenyl]-2-(4-chloro-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetic acid

2-[2-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-5-(trifluoromethoxy)phenyl]-2-(4-chloro-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetic acid (PubChem CID 87311415) has the molecular formula C40H31Cl2F6N3O9S2 and a molecular weight of 946.73 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-5-(trifluoromethoxy)phenyl]-2-(4-chloro-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetic acid.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-5-(trifluoromethoxy)phenyl]-2-(4-chloro-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetic acid
PubChem CID87311415
Molecular FormulaC40H31Cl2F6N3O9S2
Molecular Weight946.73 g/mol
Exact Mass945.08
IUPAC Name2-[2-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-5-(trifluoromethoxy)phenyl]-2-(4-chloro-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetic acid
SMILESO=C(O)C(c1cc(OC(F)(F)F)ccc1S(=O)(=O)N(CC(=O)N1CCCC1c1ccccc1)c1ccc(Cl)cc1)N(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C40H31Cl2F6N3O9S2/c41-26-8-12-28(13-9-26)50(24-36(52)49-22-4-7-34(49)25-5-2-1-3-6-25)62(57,58)35-21-18-31(60-40(46,47)48)23-33(35)37(38(53)54)51(29-14-10-27(42)11-15-29)61(55,56)32-19-16-30(17-20-32)59-39(43,44)45/h1-3,5-6,8-21,23,34,37H,4,7,22,24H2,(H,53,54)
InChIKeyLGBXVITWPWOUPK-UHFFFAOYSA-N
XLogP9.37
TPSA150.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.73
LogP ≤ 59.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-5-(trifluoromethoxy)phenyl]-2-(4-chloro-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetic acid with MolForge

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Related Compounds

2-(4-chloro-N-[4-(difluoromethoxy)phenyl]sulfonylanilino)-2-[2-[(4-chlorophenyl)-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfamoyl]-5-(difluoromethoxy)phenyl]acetic acid
CID 87311673
2-(4-chloro-N-(2-methoxyphenyl)sulfonylanilino)-2-[3-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-2-methoxyphenyl]acetic acid
CID 67212020
2-[5-methoxy-2-[(3-methoxyphenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]phenyl]-2-[3-methoxy-2-(4-methoxyphenyl)sulfonylanilino]acetic acid
CID 67211884
4-chloro-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 46637705
4-chloro-N-[4-oxo-4-(2-phenylpyrrolidin-1-yl)butyl]benzamide
CID 51318885
N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-(4-phenoxyphenyl)benzenesulfonamide
CID 1262526
(2,5-dichlorophenyl)-(2-phenylpyrrolidin-1-yl)methanone
CID 42934940
2,2,2-trifluoroethyl 2-phenylpyrrolidine-1-carboxylate
CID 61067662
2-methoxy-2-methyl-1-(2-phenylpyrrolidin-1-yl)propan-1-one
CID 103029058
2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132637764
N-[2-(azepan-1-yl)-2-oxoethyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 1138674
3-methyl-N-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-N-phenylbenzenesulfonamide
CID 78881149

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-5-(trifluoromethoxy)phenyl]-2-(4-chloro-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetic acid?
The IUPAC name of 2-[2-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-5-(trifluoromethoxy)phenyl]-2-(4-chloro-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetic acid (CID 87311415) is 2-[2-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-5-(trifluoromethoxy)phenyl]-2-(4-chloro-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetic acid.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-5-(trifluoromethoxy)phenyl]-2-(4-chloro-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetic acid?
The canonical SMILES for 2-[2-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-5-(trifluoromethoxy)phenyl]-2-(4-chloro-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetic acid is O=C(O)C(c1cc(OC(F)(F)F)ccc1S(=O)(=O)N(CC(=O)N1CCCC1c1ccccc1)c1ccc(Cl)cc1)N(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-5-(trifluoromethoxy)phenyl]-2-(4-chloro-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetic acid?
The InChIKey is LGBXVITWPWOUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31Cl2F6N3O9S2/c41-26-8-12-28(13-9-26)50(24-36(52)49-22-4-7-34(49)25-5-2-1-3-6-25)62(57,58)35-21-18-31(60-40(46,47)48)23-33(35)37(38(53)54)51(29-14-10-27(42)11-15-29)61(55,56)32-19-16-30(17-20-32)59-39(43,44)45/h1-3,5-6,8-21,23,34,37H,4,7,22,24H2,(H,53,54).
What are the key properties of 2-[2-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-5-(trifluoromethoxy)phenyl]-2-(4-chloro-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetic acid?
2-[2-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-5-(trifluoromethoxy)phenyl]-2-(4-chloro-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetic acid has a molecular weight of 946.73 g/mol, XLogP of 9.37, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-5-(trifluoromethoxy)phenyl]-2-(4-chloro-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetic acid is sourced from PubChem (CID 87311415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).