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

C35H38ClN3O5S — CID 125072153

IUPAC(2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C35H38ClN3O5S/c1-25(2)37-35(41)33(22-27-10-6-5-7-11-27)38(23-28-12-8-9-26(3)21-28)34(40)24-39(30-15-13-29(36)14-16-30)45(42,43)32-19-17-31(44-4)18-20-32/h5-21,25,33H,22-24H2,1-4H3,(H,37,41)/t33-/m1/s1
InChIKeyREVULPCXMCRSNA-MGBGTMOVSA-N
MW648.23 g/mol
LogP6.02
Rot. Bonds13

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

(2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 125072153) has the molecular formula C35H38ClN3O5S and a molecular weight of 648.23 g/mol. Its IUPAC name is (2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID125072153
Molecular FormulaC35H38ClN3O5S
Molecular Weight648.23 g/mol
Exact Mass647.22
IUPAC Name(2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C35H38ClN3O5S/c1-25(2)37-35(41)33(22-27-10-6-5-7-11-27)38(23-28-12-8-9-26(3)21-28)34(40)24-39(30-15-13-29(36)14-16-30)45(42,43)32-19-17-31(44-4)18-20-32/h5-21,25,33H,22-24H2,1-4H3,(H,37,41)/t33-/m1/s1
InChIKeyREVULPCXMCRSNA-MGBGTMOVSA-N
XLogP6.02
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.23
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195820
2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195968
2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154337
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176403
(2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125070438
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100536937
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192494
(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125078773
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262494
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100531301
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125072143
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-benzylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195154

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 125072153) is (2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is REVULPCXMCRSNA-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H38ClN3O5S/c1-25(2)37-35(41)33(22-27-10-6-5-7-11-27)38(23-28-12-8-9-26(3)21-28)34(40)24-39(30-15-13-29(36)14-16-30)45(42,43)32-19-17-31(44-4)18-20-32/h5-21,25,33H,22-24H2,1-4H3,(H,37,41)/t33-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 648.23 g/mol, XLogP of 6.02, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 125072153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).