4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide

C32H41N3O4S — CID 133153360

IUPAC4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H41N3O4S/c1-4-5-21-33-32(37)30(24-27-15-8-6-9-16-27)35(25-28-17-12-14-26(2)23-28)31(36)20-13-22-34(3)40(38,39)29-18-10-7-11-19-29/h6-12,14-19,23,30H,4-5,13,20-22,24-25H2,1-3H3,(H,33,37)
InChIKeyYZFSAPIHUAPJBS-UHFFFAOYSA-N
MW563.76 g/mol
LogP4.95
Rot. Bonds15

About 4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide

4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide (PubChem CID 133153360) has the molecular formula C32H41N3O4S and a molecular weight of 563.76 g/mol. Its IUPAC name is 4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
PubChem CID133153360
Molecular FormulaC32H41N3O4S
Molecular Weight563.76 g/mol
Exact Mass563.28
IUPAC Name4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H41N3O4S/c1-4-5-21-33-32(37)30(24-27-15-8-6-9-16-27)35(25-28-17-12-14-26(2)23-28)31(36)20-13-22-34(3)40(38,39)29-18-10-7-11-19-29/h6-12,14-19,23,30H,4-5,13,20-22,24-25H2,1-3H3,(H,33,37)
InChIKeyYZFSAPIHUAPJBS-UHFFFAOYSA-N
XLogP4.95
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.76
LogP ≤ 54.95
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

4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 133204451
4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide
CID 100640499
4-[benzenesulfonyl(methyl)amino]-N-[(4-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100679202
4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 133232030
4-[benzenesulfonyl(methyl)amino]-N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132985710
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 100596931
4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 100687540
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100592013
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100592064
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 133153353
2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide
CID 132730489
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 100596084

Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?
The IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide (CID 133153360) is 4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide.
What is the SMILES notation for 4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?
The canonical SMILES for 4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?
The InChIKey is YZFSAPIHUAPJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O4S/c1-4-5-21-33-32(37)30(24-27-15-8-6-9-16-27)35(25-28-17-12-14-26(2)23-28)31(36)20-13-22-34(3)40(38,39)29-18-10-7-11-19-29/h6-12,14-19,23,30H,4-5,13,20-22,24-25H2,1-3H3,(H,33,37).
What are the key properties of 4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?
4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide has a molecular weight of 563.76 g/mol, XLogP of 4.95, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide is sourced from PubChem (CID 133153360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).