2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide

C27H39N3O5S — CID 132730489

IUPAC2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H39N3O5S/c1-5-7-18-28-27(32)25(6-2)30(21-22-13-11-14-23(20-22)35-4)26(31)17-12-19-29(3)36(33,34)24-15-9-8-10-16-24/h8-11,13-16,20,25H,5-7,12,17-19,21H2,1-4H3,(H,28,32)
InChIKeyLBIOOHAZEKOZCH-UHFFFAOYSA-N
MW517.69 g/mol
LogP3.82
Rot. Bonds15

About 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide

2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide (PubChem CID 132730489) has the molecular formula C27H39N3O5S and a molecular weight of 517.69 g/mol. Its IUPAC name is 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide.

Molecular Properties

Compound Name2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide
PubChem CID132730489
Molecular FormulaC27H39N3O5S
Molecular Weight517.69 g/mol
Exact Mass517.26
IUPAC Name2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H39N3O5S/c1-5-7-18-28-27(32)25(6-2)30(21-22-13-11-14-23(20-22)35-4)26(31)17-12-19-29(3)36(33,34)24-15-9-8-10-16-24/h8-11,13-16,20,25H,5-7,12,17-19,21H2,1-4H3,(H,28,32)
InChIKeyLBIOOHAZEKOZCH-UHFFFAOYSA-N
XLogP3.82
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.69
LogP ≤ 53.82
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

4-[benzenesulfonyl(methyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100522086
2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132625925
4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 125108395
4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 125101675
4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 100607731
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide
CID 132746018
4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 133153360
4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 100547621
2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-(2-methylpropyl)butanamide
CID 132986209
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide
CID 132742258
2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-methylbutanamide
CID 132673536
N-butyl-2-[(3-methoxyphenyl)methyl-propanoylamino]butanamide
CID 132699965

Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide?
The IUPAC name of 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide (CID 132730489) is 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide.
What is the SMILES notation for 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide?
The canonical SMILES for 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide is CCCCNC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide?
The InChIKey is LBIOOHAZEKOZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O5S/c1-5-7-18-28-27(32)25(6-2)30(21-22-13-11-14-23(20-22)35-4)26(31)17-12-19-29(3)36(33,34)24-15-9-8-10-16-24/h8-11,13-16,20,25H,5-7,12,17-19,21H2,1-4H3,(H,28,32).
What are the key properties of 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide?
2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide has a molecular weight of 517.69 g/mol, XLogP of 3.82, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide is sourced from PubChem (CID 132730489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).