4-[benzenesulfonyl(methyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide

C23H31N3O4S — CID 132673614

IUPAC4-[benzenesulfonyl(methyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
SMILESCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H31N3O4S/c1-18-10-8-11-20(16-18)17-26(19(2)23(28)24-3)22(27)14-9-15-25(4)31(29,30)21-12-6-5-7-13-21/h5-8,10-13,16,19H,9,14-15,17H2,1-4H3,(H,24,28)
InChIKeyIYBCTKFBLFEFLY-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.56
Rot. Bonds10

About 4-[benzenesulfonyl(methyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide

4-[benzenesulfonyl(methyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide (PubChem CID 132673614) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 4-[benzenesulfonyl(methyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-[benzenesulfonyl(methyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
PubChem CID132673614
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name4-[benzenesulfonyl(methyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
SMILESCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H31N3O4S/c1-18-10-8-11-20(16-18)17-26(19(2)23(28)24-3)22(27)14-9-15-25(4)31(29,30)21-12-6-5-7-13-21/h5-8,10-13,16,19H,9,14-15,17H2,1-4H3,(H,24,28)
InChIKeyIYBCTKFBLFEFLY-UHFFFAOYSA-N
XLogP2.56
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[benzenesulfonyl(methyl)amino]-N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132985710
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-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxopropan-2-yl]butanamide
CID 100571358
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-benzylamino]-N-methylbutanamide
CID 132673536
4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 100690318
4-[benzenesulfonyl(methyl)amino]-N-benzyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]butanamide
CID 132617511
4-[benzenesulfonyl(methyl)amino]-N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 133174629
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
4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 125061758
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132680999

Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?
The IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide (CID 132673614) is 4-[benzenesulfonyl(methyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide.
What is the SMILES notation for 4-[benzenesulfonyl(methyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?
The canonical SMILES for 4-[benzenesulfonyl(methyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide is CNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[benzenesulfonyl(methyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?
The InChIKey is IYBCTKFBLFEFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-18-10-8-11-20(16-18)17-26(19(2)23(28)24-3)22(27)14-9-15-25(4)31(29,30)21-12-6-5-7-13-21/h5-8,10-13,16,19H,9,14-15,17H2,1-4H3,(H,24,28).
What are the key properties of 4-[benzenesulfonyl(methyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide?
4-[benzenesulfonyl(methyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide has a molecular weight of 445.59 g/mol, XLogP of 2.56, 10 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-(methylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide is sourced from PubChem (CID 132673614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).