N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide

C32H41N3O6S — CID 132749337

IUPACN-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C32H41N3O6S/c1-6-8-20-33-32(37)28(7-2)34(22-25-15-13-12-14-24(25)3)31(36)23-35(26-16-10-9-11-17-26)42(38,39)27-18-19-29(40-4)30(21-27)41-5/h9-19,21,28H,6-8,20,22-23H2,1-5H3,(H,33,37)
InChIKeyJCNZEFQOGMFRIG-UHFFFAOYSA-N
MW595.76 g/mol
LogP4.93
Rot. Bonds15

About N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide

N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (PubChem CID 132749337) has the molecular formula C32H41N3O6S and a molecular weight of 595.76 g/mol. Its IUPAC name is N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
PubChem CID132749337
Molecular FormulaC32H41N3O6S
Molecular Weight595.76 g/mol
Exact Mass595.27
IUPAC NameN-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C32H41N3O6S/c1-6-8-20-33-32(37)28(7-2)34(22-25-15-13-12-14-24(25)3)31(36)23-35(26-16-10-9-11-17-26)42(38,39)27-18-19-29(40-4)30(21-27)41-5/h9-19,21,28H,6-8,20,22-23H2,1-5H3,(H,33,37)
InChIKeyJCNZEFQOGMFRIG-UHFFFAOYSA-N
XLogP4.93
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.76
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100546977
(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100546971
N-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132758239
N-butyl-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133152941
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132693018
(2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100588168
N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132750047
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide
CID 132742229
2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132688408
(2R)-N-butyl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100587109
(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 125073884
(2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100647982

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The IUPAC name of N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (CID 132749337) is N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The InChIKey is JCNZEFQOGMFRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O6S/c1-6-8-20-33-32(37)28(7-2)34(22-25-15-13-12-14-24(25)3)31(36)23-35(26-16-10-9-11-17-26)42(38,39)27-18-19-29(40-4)30(21-27)41-5/h9-19,21,28H,6-8,20,22-23H2,1-5H3,(H,33,37).
What are the key properties of N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide has a molecular weight of 595.76 g/mol, XLogP of 4.93, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132749337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).