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

C35H37Cl2N3O4S — CID 133192438

IUPAC2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC(C)C)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C35H37Cl2N3O4S/c1-24(2)38-35(42)33(20-27-10-6-5-7-11-27)39(22-28-12-8-9-13-31(28)36)34(41)23-40(29-17-16-26(4)32(37)21-29)45(43,44)30-18-14-25(3)15-19-30/h5-19,21,24,33H,20,22-23H2,1-4H3,(H,38,42)
InChIKeyBCCCZGAWLDREFV-UHFFFAOYSA-N
MW666.67 g/mol
LogP6.97
Rot. Bonds12

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

2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133192438) has the molecular formula C35H37Cl2N3O4S and a molecular weight of 666.67 g/mol. Its IUPAC name is 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID133192438
Molecular FormulaC35H37Cl2N3O4S
Molecular Weight666.67 g/mol
Exact Mass665.19
IUPAC Name2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC(C)C)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C35H37Cl2N3O4S/c1-24(2)38-35(42)33(20-27-10-6-5-7-11-27)39(22-28-12-8-9-13-31(28)36)34(41)23-40(29-17-16-26(4)32(37)21-29)45(43,44)30-18-14-25(3)15-19-30/h5-19,21,24,33H,20,22-23H2,1-4H3,(H,38,42)
InChIKeyBCCCZGAWLDREFV-UHFFFAOYSA-N
XLogP6.97
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.67
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125064895
(2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100508417
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133153943
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125070464
(2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100694143
(2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100536097
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125069592
(2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100524894
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125067926
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154275
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125070432
(2R)-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125067885

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133192438) is 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)C(Cc2ccccc2)C(=O)NC(C)C)c2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is BCCCZGAWLDREFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2N3O4S/c1-24(2)38-35(42)33(20-27-10-6-5-7-11-27)39(22-28-12-8-9-13-31(28)36)34(41)23-40(29-17-16-26(4)32(37)21-29)45(43,44)30-18-14-25(3)15-19-30/h5-19,21,24,33H,20,22-23H2,1-4H3,(H,38,42).
What are the key properties of 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 666.67 g/mol, XLogP of 6.97, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133192438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).