2-[benzyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-butylbutanamide

C36H41N3O5S — CID 132755053

IUPAC2-[benzyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H41N3O5S/c1-4-6-25-37-36(41)34(5-2)38(26-29-13-9-7-10-14-29)35(40)27-39(45(42,43)33-23-17-28(3)18-24-33)30-19-21-32(22-20-30)44-31-15-11-8-12-16-31/h7-24,34H,4-6,25-27H2,1-3H3,(H,37,41)
InChIKeyMVGVHZNTPGRKDE-UHFFFAOYSA-N
MW627.81 g/mol
LogP6.71
Rot. Bonds15

About 2-[benzyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-butylbutanamide

2-[benzyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-butylbutanamide (PubChem CID 132755053) has the molecular formula C36H41N3O5S and a molecular weight of 627.81 g/mol. Its IUPAC name is 2-[benzyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-butylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-butylbutanamide
PubChem CID132755053
Molecular FormulaC36H41N3O5S
Molecular Weight627.81 g/mol
Exact Mass627.28
IUPAC Name2-[benzyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H41N3O5S/c1-4-6-25-37-36(41)34(5-2)38(26-29-13-9-7-10-14-29)35(40)27-39(45(42,43)33-23-17-28(3)18-24-33)30-19-21-32(22-20-30)44-31-15-11-8-12-16-31/h7-24,34H,4-6,25-27H2,1-3H3,(H,37,41)
InChIKeyMVGVHZNTPGRKDE-UHFFFAOYSA-N
XLogP6.71
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.81
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 133232342
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 100639860
2-[benzyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylbutanamide
CID 132743282
(2R)-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylbutanamide
CID 100610135
N-ethyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
CID 132696802
(2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100580781
(2S)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
CID 125091390
(2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
CID 100685138
2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152479
(2S)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
CID 125091388
2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132696548
(2S)-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 100507728

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-butylbutanamide?
The IUPAC name of 2-[benzyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-butylbutanamide (CID 132755053) is 2-[benzyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-butylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-butylbutanamide?
The canonical SMILES for 2-[benzyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-butylbutanamide is CCCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[benzyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-butylbutanamide?
The InChIKey is MVGVHZNTPGRKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O5S/c1-4-6-25-37-36(41)34(5-2)38(26-29-13-9-7-10-14-29)35(40)27-39(45(42,43)33-23-17-28(3)18-24-33)30-19-21-32(22-20-30)44-31-15-11-8-12-16-31/h7-24,34H,4-6,25-27H2,1-3H3,(H,37,41).
What are the key properties of 2-[benzyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-butylbutanamide?
2-[benzyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-butylbutanamide has a molecular weight of 627.81 g/mol, XLogP of 6.71, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-butylbutanamide is sourced from PubChem (CID 132755053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).