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

C40H32Cl2F5N3O9S2 — CID 87311673

IUPAC2-(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
SMILESO=C(O)C(c1cc(OC(F)F)ccc1S(=O)(=O)N(CC(=O)N1CCCC1c1ccc(F)cc1)c1ccc(Cl)cc1)N(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C40H32Cl2F5N3O9S2/c41-25-5-11-28(12-6-25)49(23-36(51)48-21-1-2-34(48)24-3-9-27(43)10-4-24)61(56,57)35-20-17-31(59-40(46)47)22-33(35)37(38(52)53)50(29-13-7-26(42)8-14-29)60(54,55)32-18-15-30(16-19-32)58-39(44)45/h3-20,22,34,37,39-40H,1-2,21,23H2,(H,52,53)
InChIKeyWCQLPPXROWEBKN-UHFFFAOYSA-N
MW928.74 g/mol
LogP8.92
Rot. Bonds16

About 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

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 (PubChem CID 87311673) has the molecular formula C40H32Cl2F5N3O9S2 and a molecular weight of 928.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID87311673
Molecular FormulaC40H32Cl2F5N3O9S2
Molecular Weight928.74 g/mol
Exact Mass927.09
IUPAC Name2-(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
SMILESO=C(O)C(c1cc(OC(F)F)ccc1S(=O)(=O)N(CC(=O)N1CCCC1c1ccc(F)cc1)c1ccc(Cl)cc1)N(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C40H32Cl2F5N3O9S2/c41-25-5-11-28(12-6-25)49(23-36(51)48-21-1-2-34(48)24-3-9-27(43)10-4-24)61(56,57)35-20-17-31(59-40(46)47)22-33(35)37(38(52)53)50(29-13-7-26(42)8-14-29)60(54,55)32-18-15-30(16-19-32)58-39(44)45/h3-20,22,34,37,39-40H,1-2,21,23H2,(H,52,53)
InChIKeyWCQLPPXROWEBKN-UHFFFAOYSA-N
XLogP8.92
TPSA150.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.74
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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-(2-methoxyphenyl)sulfonylanilino)-2-[3-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-2-methoxyphenyl]acetic acid
CID 67212020
4-chloro-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 46637705
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-(4-chloro-N-(4-fluorophenyl)sulfonylanilino)propanoic acid
CID 50890267
4-fluoro-N-(4-methoxyphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 1296664
4-(difluoromethoxy)-N-[2-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 25479486
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-fluorophenyl)-4-methoxybenzenesulfonamide
CID 2230154
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]butan-1-one
CID 51075833
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125058943
N-ethyl-3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 55530086

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C(c1cc(OC(F)F)ccc1S(=O)(=O)N(CC(=O)N1CCCC1c1ccc(F)cc1)c1ccc(Cl)cc1)N(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is WCQLPPXROWEBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32Cl2F5N3O9S2/c41-25-5-11-28(12-6-25)49(23-36(51)48-21-1-2-34(48)24-3-9-27(43)10-4-24)61(56,57)35-20-17-31(59-40(46)47)22-33(35)37(38(52)53)50(29-13-7-26(42)8-14-29)60(54,55)32-18-15-30(16-19-32)58-39(44)45/h3-20,22,34,37,39-40H,1-2,21,23H2,(H,52,53).
What are the key properties of 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?
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 has a molecular weight of 928.74 g/mol, XLogP of 8.92, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87311673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).