2-(4-chloro-N-(2-methoxyphenyl)sulfonylanilino)-2-[3-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-2-methoxyphenyl]acetic acid

C40H37Cl2N3O9S2 — CID 67212020

IUPAC2-(4-chloro-N-(2-methoxyphenyl)sulfonylanilino)-2-[3-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-2-methoxyphenyl]acetic acid
SMILESCOc1ccccc1S(=O)(=O)N(c1ccc(Cl)cc1)C(C(=O)O)c1cccc(S(=O)(=O)N(CC(=O)N2CCCC2c2ccccc2)c2ccc(Cl)cc2)c1OC
InChIInChI=1S/C40H37Cl2N3O9S2/c1-53-34-14-6-7-15-35(34)56(51,52)45(31-23-19-29(42)20-24-31)38(40(47)48)32-12-8-16-36(39(32)54-2)55(49,50)44(30-21-17-28(41)18-22-30)26-37(46)43-25-9-13-33(43)27-10-4-3-5-11-27/h3-8,10-12,14-24,33,38H,9,13,25-26H2,1-2H3,(H,47,48)
InChIKeyYRZQYHCDAZGXBO-UHFFFAOYSA-N
MW838.79 g/mol
LogP7.59
Rot. Bonds14

About 2-(4-chloro-N-(2-methoxyphenyl)sulfonylanilino)-2-[3-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-2-methoxyphenyl]acetic acid

2-(4-chloro-N-(2-methoxyphenyl)sulfonylanilino)-2-[3-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-2-methoxyphenyl]acetic acid (PubChem CID 67212020) has the molecular formula C40H37Cl2N3O9S2 and a molecular weight of 838.79 g/mol. Its IUPAC name is 2-(4-chloro-N-(2-methoxyphenyl)sulfonylanilino)-2-[3-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-2-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-(4-chloro-N-(2-methoxyphenyl)sulfonylanilino)-2-[3-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-2-methoxyphenyl]acetic acid
PubChem CID67212020
Molecular FormulaC40H37Cl2N3O9S2
Molecular Weight838.79 g/mol
Exact Mass837.13
IUPAC Name2-(4-chloro-N-(2-methoxyphenyl)sulfonylanilino)-2-[3-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-2-methoxyphenyl]acetic acid
SMILESCOc1ccccc1S(=O)(=O)N(c1ccc(Cl)cc1)C(C(=O)O)c1cccc(S(=O)(=O)N(CC(=O)N2CCCC2c2ccccc2)c2ccc(Cl)cc2)c1OC
InChIInChI=1S/C40H37Cl2N3O9S2/c1-53-34-14-6-7-15-35(34)56(51,52)45(31-23-19-29(42)20-24-31)38(40(47)48)32-12-8-16-36(39(32)54-2)55(49,50)44(30-21-17-28(41)18-22-30)26-37(46)43-25-9-13-33(43)27-10-4-3-5-11-27/h3-8,10-12,14-24,33,38H,9,13,25-26H2,1-2H3,(H,47,48)
InChIKeyYRZQYHCDAZGXBO-UHFFFAOYSA-N
XLogP7.59
TPSA150.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.79
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-(4-chloro-N-(3-methylphenyl)sulfonylanilino)-2-[2-[(4-chlorophenyl)-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfamoyl]-6-methylphenyl]acetic acid
CID 67211807
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-[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
2-(5-acetyl-2-methoxyphenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone
CID 42932877
4-chloro-N-[3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 46536620
4-chloro-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 46637705
2-cyano-N-[2-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 51932935
2-methoxy-N-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]benzamide
CID 42932893
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 94041159
N-(4-chlorophenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 1145292
4-chloro-N-[4-oxo-4-(2-phenylpyrrolidin-1-yl)butyl]benzamide
CID 51318885

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-(2-methoxyphenyl)sulfonylanilino)-2-[3-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-2-methoxyphenyl]acetic acid?
The IUPAC name of 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) is 2-(4-chloro-N-(2-methoxyphenyl)sulfonylanilino)-2-[3-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-2-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-(4-chloro-N-(2-methoxyphenyl)sulfonylanilino)-2-[3-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-2-methoxyphenyl]acetic acid?
The canonical SMILES for 2-(4-chloro-N-(2-methoxyphenyl)sulfonylanilino)-2-[3-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-2-methoxyphenyl]acetic acid is COc1ccccc1S(=O)(=O)N(c1ccc(Cl)cc1)C(C(=O)O)c1cccc(S(=O)(=O)N(CC(=O)N2CCCC2c2ccccc2)c2ccc(Cl)cc2)c1OC.
What is the InChIKey of 2-(4-chloro-N-(2-methoxyphenyl)sulfonylanilino)-2-[3-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-2-methoxyphenyl]acetic acid?
The InChIKey is YRZQYHCDAZGXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37Cl2N3O9S2/c1-53-34-14-6-7-15-35(34)56(51,52)45(31-23-19-29(42)20-24-31)38(40(47)48)32-12-8-16-36(39(32)54-2)55(49,50)44(30-21-17-28(41)18-22-30)26-37(46)43-25-9-13-33(43)27-10-4-3-5-11-27/h3-8,10-12,14-24,33,38H,9,13,25-26H2,1-2H3,(H,47,48).
What are the key properties of 2-(4-chloro-N-(2-methoxyphenyl)sulfonylanilino)-2-[3-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-2-methoxyphenyl]acetic acid?
2-(4-chloro-N-(2-methoxyphenyl)sulfonylanilino)-2-[3-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-2-methoxyphenyl]acetic acid has a molecular weight of 838.79 g/mol, XLogP of 7.59, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-(2-methoxyphenyl)sulfonylanilino)-2-[3-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-2-methoxyphenyl]acetic acid is sourced from PubChem (CID 67212020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).