2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-(2-methylpropyl)butanamide

C26H37N3O4S — CID 132986209

IUPAC2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H37N3O4S/c1-5-24(26(31)27-19-21(2)3)29(20-22-13-8-6-9-14-22)25(30)17-12-18-28(4)34(32,33)23-15-10-7-11-16-23/h6-11,13-16,21,24H,5,12,17-20H2,1-4H3,(H,27,31)
InChIKeyIQOVWHYECMXWKV-UHFFFAOYSA-N
MW487.67 g/mol
LogP3.67
Rot. Bonds13

About 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-(2-methylpropyl)butanamide

2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-(2-methylpropyl)butanamide (PubChem CID 132986209) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-(2-methylpropyl)butanamide
PubChem CID132986209
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC Name2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H37N3O4S/c1-5-24(26(31)27-19-21(2)3)29(20-22-13-8-6-9-14-22)25(30)17-12-18-28(4)34(32,33)23-15-10-7-11-16-23/h6-11,13-16,21,24H,5,12,17-20H2,1-4H3,(H,27,31)
InChIKeyIQOVWHYECMXWKV-UHFFFAOYSA-N
XLogP3.67
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-methylbutanamide
CID 132673536
2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132740115
(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100576278
(2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100576287
4-[benzenesulfonyl(methyl)amino]-N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132985710
(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100685869
2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide
CID 132730489
(2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100548200
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-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide
CID 125097241
4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 133153360

Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-(2-methylpropyl)butanamide (CID 132986209) is 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-(2-methylpropyl)butanamide?
The InChIKey is IQOVWHYECMXWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-5-24(26(31)27-19-21(2)3)29(20-22-13-8-6-9-14-22)25(30)17-12-18-28(4)34(32,33)23-15-10-7-11-16-23/h6-11,13-16,21,24H,5,12,17-20H2,1-4H3,(H,27,31).
What are the key properties of 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-(2-methylpropyl)butanamide?
2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-(2-methylpropyl)butanamide has a molecular weight of 487.67 g/mol, XLogP of 3.67, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132986209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).