N-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-3-phenylpropanamide

C35H37Cl2N3O4S — CID 133258530

IUPACN-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C35H37Cl2N3O4S/c1-3-4-22-38-35(42)33(23-27-13-6-5-7-14-27)39(24-28-15-9-10-16-31(28)37)34(41)25-40(32-17-11-8-12-26(32)2)45(43,44)30-20-18-29(36)19-21-30/h5-21,33H,3-4,22-25H2,1-2H3,(H,38,42)
InChIKeyAHXGNTYOELBTON-UHFFFAOYSA-N
MW666.67 g/mol
LogP7.05
Rot. Bonds14

About N-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-3-phenylpropanamide

N-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133258530) has the molecular formula C35H37Cl2N3O4S and a molecular weight of 666.67 g/mol. Its IUPAC name is N-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID133258530
Molecular FormulaC35H37Cl2N3O4S
Molecular Weight666.67 g/mol
Exact Mass665.19
IUPAC NameN-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C35H37Cl2N3O4S/c1-3-4-22-38-35(42)33(23-27-13-6-5-7-14-27)39(24-28-15-9-10-16-31(28)37)34(41)25-40(32-17-11-8-12-26(32)2)45(43,44)30-20-18-29(36)19-21-30/h5-21,33H,3-4,22-25H2,1-2H3,(H,38,42)
InChIKeyAHXGNTYOELBTON-UHFFFAOYSA-N
XLogP7.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.67
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133258345
(2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100694138
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100607279
(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100586156
(2R)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]-3-phenylpropanamide
CID 100610498
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133152789
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100607755
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide
CID 132743440
N-butyl-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133152835
(2R)-N-butyl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100608662
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 133147956
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 125105481

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-3-phenylpropanamide (CID 133258530) is N-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is AHXGNTYOELBTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2N3O4S/c1-3-4-22-38-35(42)33(23-27-13-6-5-7-14-27)39(24-28-15-9-10-16-31(28)37)34(41)25-40(32-17-11-8-12-26(32)2)45(43,44)30-20-18-29(36)19-21-30/h5-21,33H,3-4,22-25H2,1-2H3,(H,38,42).
What are the key properties of N-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-3-phenylpropanamide?
N-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 666.67 g/mol, XLogP of 7.05, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133258530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).