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

C40H36Cl2FN3O7S2 — CID 67211807

IUPAC2-(4-chloro-N-(3-methylphenyl)sulfonylanilino)-2-[2-[(4-chlorophenyl)-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfamoyl]-6-methylphenyl]acetic acid
SMILESCc1cccc(S(=O)(=O)N(c2ccc(Cl)cc2)C(C(=O)O)c2c(C)cccc2S(=O)(=O)N(CC(=O)N2CCCC2c2ccc(F)cc2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C40H36Cl2FN3O7S2/c1-26-6-3-8-34(24-26)54(50,51)46(33-21-15-30(42)16-22-33)39(40(48)49)38-27(2)7-4-10-36(38)55(52,53)45(32-19-13-29(41)14-20-32)25-37(47)44-23-5-9-35(44)28-11-17-31(43)18-12-28/h3-4,6-8,10-22,24,35,39H,5,9,23,25H2,1-2H3,(H,48,49)
InChIKeyJDSNBYDAVVNSPL-UHFFFAOYSA-N
MW824.78 g/mol
LogP8.33
Rot. Bonds12

About 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

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 (PubChem CID 67211807) has the molecular formula C40H36Cl2FN3O7S2 and a molecular weight of 824.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(4-chloro-N-(3-methylphenyl)sulfonylanilino)-2-[2-[(4-chlorophenyl)-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfamoyl]-6-methylphenyl]acetic acid
PubChem CID67211807
Molecular FormulaC40H36Cl2FN3O7S2
Molecular Weight824.78 g/mol
Exact Mass823.14
IUPAC Name2-(4-chloro-N-(3-methylphenyl)sulfonylanilino)-2-[2-[(4-chlorophenyl)-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfamoyl]-6-methylphenyl]acetic acid
SMILESCc1cccc(S(=O)(=O)N(c2ccc(Cl)cc2)C(C(=O)O)c2c(C)cccc2S(=O)(=O)N(CC(=O)N2CCCC2c2ccc(F)cc2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C40H36Cl2FN3O7S2/c1-26-6-3-8-34(24-26)54(50,51)46(33-21-15-30(42)16-22-33)39(40(48)49)38-27(2)7-4-10-36(38)55(52,53)45(32-19-13-29(41)14-20-32)25-37(47)44-23-5-9-35(44)28-11-17-31(43)18-12-28/h3-4,6-8,10-22,24,35,39H,5,9,23,25H2,1-2H3,(H,48,49)
InChIKeyJDSNBYDAVVNSPL-UHFFFAOYSA-N
XLogP8.33
TPSA132.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.78
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[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
3-methyl-N-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-N-phenylbenzenesulfonamide
CID 78881149
N-ethyl-3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 55530086
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 126125669
1-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 94080637
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125062026
4-chloro-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
CID 2229651
2-(4-chloro-N-(4-fluorophenyl)sulfonylanilino)propanoic acid
CID 50890267
4-chloro-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 46637705
ethyl 2-(N-(3-chlorophenyl)sulfonyl-4-fluoroanilino)acetate
CID 52689634

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(S(=O)(=O)N(c2ccc(Cl)cc2)C(C(=O)O)c2c(C)cccc2S(=O)(=O)N(CC(=O)N2CCCC2c2ccc(F)cc2)c2ccc(Cl)cc2)c1.
What is the InChIKey of 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?
The InChIKey is JDSNBYDAVVNSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36Cl2FN3O7S2/c1-26-6-3-8-34(24-26)54(50,51)46(33-21-15-30(42)16-22-33)39(40(48)49)38-27(2)7-4-10-36(38)55(52,53)45(32-19-13-29(41)14-20-32)25-37(47)44-23-5-9-35(44)28-11-17-31(43)18-12-28/h3-4,6-8,10-22,24,35,39H,5,9,23,25H2,1-2H3,(H,48,49).
What are the key properties of 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?
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 has a molecular weight of 824.78 g/mol, XLogP of 8.33, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67211807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).