2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C36H39Cl2N3O5S — CID 133171300

IUPAC2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C36H39Cl2N3O5S/c1-25(2)22-39-36(43)33(20-27-10-6-5-7-11-27)40(23-28-12-8-9-13-31(28)37)35(42)24-41(29-16-19-34(46-4)32(38)21-29)47(44,45)30-17-14-26(3)15-18-30/h5-19,21,25,33H,20,22-24H2,1-4H3,(H,39,43)
InChIKeyQKDXCESATZCRIS-UHFFFAOYSA-N
MW696.70 g/mol
LogP6.92
Rot. Bonds14

About 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133171300) has the molecular formula C36H39Cl2N3O5S and a molecular weight of 696.70 g/mol. Its IUPAC name is 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133171300
Molecular FormulaC36H39Cl2N3O5S
Molecular Weight696.70 g/mol
Exact Mass695.20
IUPAC Name2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C36H39Cl2N3O5S/c1-25(2)22-39-36(43)33(20-27-10-6-5-7-11-27)40(23-28-12-8-9-13-31(28)37)35(42)24-41(29-16-19-34(46-4)32(38)21-29)47(44,45)30-17-14-26(3)15-18-30/h5-19,21,25,33H,20,22-24H2,1-4H3,(H,39,43)
InChIKeyQKDXCESATZCRIS-UHFFFAOYSA-N
XLogP6.92
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.70
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133232611
2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132755764
2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171638
2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171266
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125098104
2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171334
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125110146
(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
(2R)-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125088831
(2S)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100508428
2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132647061
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133258379

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133171300) is 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is COc1ccc(N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NCC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1Cl.
What is the InChIKey of 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is QKDXCESATZCRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39Cl2N3O5S/c1-25(2)22-39-36(43)33(20-27-10-6-5-7-11-27)40(23-28-12-8-9-13-31(28)37)35(42)24-41(29-16-19-34(46-4)32(38)21-29)47(44,45)30-17-14-26(3)15-18-30/h5-19,21,25,33H,20,22-24H2,1-4H3,(H,39,43).
What are the key properties of 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 696.70 g/mol, XLogP of 6.92, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133171300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).