(2R)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C35H36Cl3N3O5S — CID 125072255

IUPAC(2R)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C35H36Cl3N3O5S/c1-23(2)39-35(43)32(18-25-8-6-5-7-9-25)40(21-26-12-13-27(36)19-30(26)37)34(42)22-41(28-14-17-33(46-4)31(38)20-28)47(44,45)29-15-10-24(3)11-16-29/h5-17,19-20,23,32H,18,21-22H2,1-4H3,(H,39,43)/t32-/m1/s1
InChIKeyRQZPVPMIAWFCDT-JGCGQSQUSA-N
MW717.12 g/mol
LogP7.32
Rot. Bonds13

About (2R)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 125072255) has the molecular formula C35H36Cl3N3O5S and a molecular weight of 717.12 g/mol. Its IUPAC name is (2R)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID125072255
Molecular FormulaC35H36Cl3N3O5S
Molecular Weight717.12 g/mol
Exact Mass715.14
IUPAC Name(2R)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C35H36Cl3N3O5S/c1-23(2)39-35(43)32(18-25-8-6-5-7-9-25)40(21-26-12-13-27(36)19-30(26)37)34(42)22-41(28-14-17-33(46-4)31(38)20-28)47(44,45)29-15-10-24(3)11-16-29/h5-17,19-20,23,32H,18,21-22H2,1-4H3,(H,39,43)/t32-/m1/s1
InChIKeyRQZPVPMIAWFCDT-JGCGQSQUSA-N
XLogP7.32
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.12
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100508428
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100531301
2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133258032
2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150526
(2S)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100530961
(2R)-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125065722
2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132697993
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100530112
(2S)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100536108
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125074197
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100531208
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132645714

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 125072255) is (2R)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is COc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1Cl.
What is the InChIKey of (2R)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is RQZPVPMIAWFCDT-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H36Cl3N3O5S/c1-23(2)39-35(43)32(18-25-8-6-5-7-9-25)40(21-26-12-13-27(36)19-30(26)37)34(42)22-41(28-14-17-33(46-4)31(38)20-28)47(44,45)29-15-10-24(3)11-16-29/h5-17,19-20,23,32H,18,21-22H2,1-4H3,(H,39,43)/t32-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2R)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 717.12 g/mol, XLogP of 7.32, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 125072255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).