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

C23H31N3O4S — CID 132673536

IUPAC2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H31N3O4S/c1-4-21(23(28)24-2)26(18-19-12-7-5-8-13-19)22(27)16-11-17-25(3)31(29,30)20-14-9-6-10-15-20/h5-10,12-15,21H,4,11,16-18H2,1-3H3,(H,24,28)
InChIKeyCOLNUGUNLZZJCV-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.64
Rot. Bonds11

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

2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-methylbutanamide (PubChem CID 132673536) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-methylbutanamide
PubChem CID132673536
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H31N3O4S/c1-4-21(23(28)24-2)26(18-19-12-7-5-8-13-19)22(27)16-11-17-25(3)31(29,30)20-14-9-6-10-15-20/h5-10,12-15,21H,4,11,16-18H2,1-3H3,(H,24,28)
InChIKeyCOLNUGUNLZZJCV-UHFFFAOYSA-N
XLogP2.64
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-(2-methylpropyl)butanamide
CID 132986209
4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 100690318
(2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100576287
(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100576278
(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100685869
(2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100548200
2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide
CID 132730489
2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-tert-butylbutanamide
CID 132619643
2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132740115
4-[benzenesulfonyl(methyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 132673614
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-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide
CID 100640499

Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-methylbutanamide?
The IUPAC name of 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-methylbutanamide (CID 132673536) is 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-methylbutanamide.
What is the SMILES notation for 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-methylbutanamide?
The canonical SMILES for 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccccc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-methylbutanamide?
The InChIKey is COLNUGUNLZZJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-4-21(23(28)24-2)26(18-19-12-7-5-8-13-19)22(27)16-11-17-25(3)31(29,30)20-14-9-6-10-15-20/h5-10,12-15,21H,4,11,16-18H2,1-3H3,(H,24,28).
What are the key properties of 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-methylbutanamide?
2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-methylbutanamide has a molecular weight of 445.59 g/mol, XLogP of 2.64, 11 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-methylbutanamide is sourced from PubChem (CID 132673536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).