2-[benzyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide

C36H40ClN3O4S — CID 133152493

IUPAC2-[benzyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H40ClN3O4S/c1-4-5-22-38-36(42)34(23-29-12-8-6-9-13-29)39(25-30-14-10-7-11-15-30)35(41)26-40(31-19-18-28(3)33(37)24-31)45(43,44)32-20-16-27(2)17-21-32/h6-21,24,34H,4-5,22-23,25-26H2,1-3H3,(H,38,42)
InChIKeyHSZLYIRYLOGDEG-UHFFFAOYSA-N
MW646.25 g/mol
LogP6.71
Rot. Bonds14

About 2-[benzyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide

2-[benzyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 133152493) has the molecular formula C36H40ClN3O4S and a molecular weight of 646.25 g/mol. Its IUPAC name is 2-[benzyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID133152493
Molecular FormulaC36H40ClN3O4S
Molecular Weight646.25 g/mol
Exact Mass645.24
IUPAC Name2-[benzyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H40ClN3O4S/c1-4-5-22-38-36(42)34(23-29-12-8-6-9-13-29)39(25-30-14-10-7-11-15-30)35(41)26-40(31-19-18-28(3)33(37)24-31)45(43,44)32-20-16-27(2)17-21-32/h6-21,24,34H,4-5,22-23,25-26H2,1-3H3,(H,38,42)
InChIKeyHSZLYIRYLOGDEG-UHFFFAOYSA-N
XLogP6.71
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.25
LogP ≤ 56.71
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

(2R)-N-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100593389
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133231470
(2R)-N-butyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100596846
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132642879
(2R)-N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100633337
(2R)-N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100600416
(2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100690810
(2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125064895
N-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133258084
(2R)-2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100580515
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100619705
2-[(4-bromophenyl)methyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132646928

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide (CID 133152493) is 2-[benzyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[benzyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is HSZLYIRYLOGDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClN3O4S/c1-4-5-22-38-36(42)34(23-29-12-8-6-9-13-29)39(25-30-14-10-7-11-15-30)35(41)26-40(31-19-18-28(3)33(37)24-31)45(43,44)32-20-16-27(2)17-21-32/h6-21,24,34H,4-5,22-23,25-26H2,1-3H3,(H,38,42).
What are the key properties of 2-[benzyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?
2-[benzyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 646.25 g/mol, XLogP of 6.71, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 133152493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).