N-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide

C33H42ClN3O7S — CID 132758239

IUPACN-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C33H42ClN3O7S/c1-7-9-18-35-33(39)27(8-2)36(21-24-13-11-10-12-23(24)3)32(38)22-37(28-19-25(34)14-16-29(28)42-4)45(40,41)26-15-17-30(43-5)31(20-26)44-6/h10-17,19-20,27H,7-9,18,21-22H2,1-6H3,(H,35,39)
InChIKeyQJODTSGIQRBBJG-UHFFFAOYSA-N
MW660.23 g/mol
LogP5.59
Rot. Bonds16

About N-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide

N-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (PubChem CID 132758239) has the molecular formula C33H42ClN3O7S and a molecular weight of 660.23 g/mol. Its IUPAC name is N-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
PubChem CID132758239
Molecular FormulaC33H42ClN3O7S
Molecular Weight660.23 g/mol
Exact Mass659.24
IUPAC NameN-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C33H42ClN3O7S/c1-7-9-18-35-33(39)27(8-2)36(21-24-13-11-10-12-23(24)3)32(38)22-37(28-19-25(34)14-16-29(28)42-4)45(40,41)26-15-17-30(43-5)31(20-26)44-6/h10-17,19-20,27H,7-9,18,21-22H2,1-6H3,(H,35,39)
InChIKeyQJODTSGIQRBBJG-UHFFFAOYSA-N
XLogP5.59
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.23
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132757159
(2R)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 100737023
N-tert-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132758244
(2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100545170
2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132695261
N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132749337
2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132646783
(2S)-N-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100684340
N-butyl-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133152941
2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132697684
N-butyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132753625
(2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100553054

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The IUPAC name of N-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (CID 132758239) is N-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of N-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The InChIKey is QJODTSGIQRBBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN3O7S/c1-7-9-18-35-33(39)27(8-2)36(21-24-13-11-10-12-23(24)3)32(38)22-37(28-19-25(34)14-16-29(28)42-4)45(40,41)26-15-17-30(43-5)31(20-26)44-6/h10-17,19-20,27H,7-9,18,21-22H2,1-6H3,(H,35,39).
What are the key properties of N-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
N-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide has a molecular weight of 660.23 g/mol, XLogP of 5.59, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132758239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).