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

C26H37N3O4S — CID 132986364

IUPAC4-[benzenesulfonyl(methyl)amino]-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccccc1C)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H37N3O4S/c1-6-21(3)27-26(31)22(4)29(19-23-14-11-10-13-20(23)2)25(30)17-12-18-28(5)34(32,33)24-15-8-7-9-16-24/h7-11,13-16,21-22H,6,12,17-19H2,1-5H3,(H,27,31)
InChIKeyGAIQMDVXJYREEN-UHFFFAOYSA-N
MW487.67 g/mol
LogP3.73
Rot. Bonds12

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

4-[benzenesulfonyl(methyl)amino]-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide (PubChem CID 132986364) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is 4-[benzenesulfonyl(methyl)amino]-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-[benzenesulfonyl(methyl)amino]-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide
PubChem CID132986364
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC Name4-[benzenesulfonyl(methyl)amino]-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccccc1C)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H37N3O4S/c1-6-21(3)27-26(31)22(4)29(19-23-14-11-10-13-20(23)2)25(30)17-12-18-28(5)34(32,33)24-15-8-7-9-16-24/h7-11,13-16,21-22H,6,12,17-19H2,1-5H3,(H,27,31)
InChIKeyGAIQMDVXJYREEN-UHFFFAOYSA-N
XLogP3.73
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide
CID 125077809
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100530145
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-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133195731
(2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100534643
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125083487
(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100685869
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 100531283
4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 125094557
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100525082
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100532383

Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide?
The IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide (CID 132986364) is 4-[benzenesulfonyl(methyl)amino]-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide.
What is the SMILES notation for 4-[benzenesulfonyl(methyl)amino]-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide?
The canonical SMILES for 4-[benzenesulfonyl(methyl)amino]-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide is CCC(C)NC(=O)C(C)N(Cc1ccccc1C)C(=O)CCCN(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[benzenesulfonyl(methyl)amino]-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide?
The InChIKey is GAIQMDVXJYREEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-6-21(3)27-26(31)22(4)29(19-23-14-11-10-13-20(23)2)25(30)17-12-18-28(5)34(32,33)24-15-8-7-9-16-24/h7-11,13-16,21-22H,6,12,17-19H2,1-5H3,(H,27,31).
What are the key properties of 4-[benzenesulfonyl(methyl)amino]-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide?
4-[benzenesulfonyl(methyl)amino]-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide has a molecular weight of 487.67 g/mol, XLogP of 3.73, 12 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-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide is sourced from PubChem (CID 132986364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).