4-[(2-amino-4-methylsulfonylbutanoyl)amino]-N-methylbenzamide

C13H19N3O4S — CID 43702745

IUPAC4-[(2-amino-4-methylsulfonylbutanoyl)amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NC(=O)C(N)CCS(C)(=O)=O)cc1
InChIInChI=1S/C13H19N3O4S/c1-15-12(17)9-3-5-10(6-4-9)16-13(18)11(14)7-8-21(2,19)20/h3-6,11H,7-8,14H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyMOKFHBZZOAMSRO-UHFFFAOYSA-N
MW313.38 g/mol
LogP-0.25
Rot. Bonds6

About 4-[(2-amino-4-methylsulfonylbutanoyl)amino]-N-methylbenzamide

4-[(2-amino-4-methylsulfonylbutanoyl)amino]-N-methylbenzamide (PubChem CID 43702745) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[(2-amino-4-methylsulfonylbutanoyl)amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(2-amino-4-methylsulfonylbutanoyl)amino]-N-methylbenzamide
PubChem CID43702745
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name4-[(2-amino-4-methylsulfonylbutanoyl)amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NC(=O)C(N)CCS(C)(=O)=O)cc1
InChIInChI=1S/C13H19N3O4S/c1-15-12(17)9-3-5-10(6-4-9)16-13(18)11(14)7-8-21(2,19)20/h3-6,11H,7-8,14H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyMOKFHBZZOAMSRO-UHFFFAOYSA-N
XLogP-0.25
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidophenyl)-2-amino-4-methylsulfonylbutanamide
CID 43109034
4-[(2-amino-4-methoxybutanoyl)amino]-N-methylbenzamide
CID 55080716
2-amino-4-methylsulfonyl-N-(4-propan-2-yloxyphenyl)butanamide
CID 43123167
4-[[(2R)-2-aminopropanoyl]amino]-N-methylbenzamide
CID 78972443
2-amino-N-(3,5-dimethylphenyl)-4-methylsulfonylbutanamide
CID 24702867
4-[[(2R)-2-amino-3-methylbutanoyl]amino]-N-methylbenzamide
CID 79011407
4-[(3-amino-2-methylbutanoyl)amino]-N-methylbenzamide
CID 113416120
2-amino-N-(3-fluoro-4-methylphenyl)-4-methylsulfonylbutanamide
CID 24699608
2-amino-N-(3,5-dichlorophenyl)-4-methylsulfonylbutanamide
CID 43094521
2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-methylsulfonylbutanamide
CID 119956272
2-amino-N-(3-iodophenyl)-4-methylsulfonylbutanamide
CID 43124627
(2R)-2-amino-N-[6-(dimethylamino)-3-pyridinyl]-4-methylsulfonylbutanamide
CID 146149113

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-methylsulfonylbutanoyl)amino]-N-methylbenzamide?
The IUPAC name of 4-[(2-amino-4-methylsulfonylbutanoyl)amino]-N-methylbenzamide (CID 43702745) is 4-[(2-amino-4-methylsulfonylbutanoyl)amino]-N-methylbenzamide.
What is the SMILES notation for 4-[(2-amino-4-methylsulfonylbutanoyl)amino]-N-methylbenzamide?
The canonical SMILES for 4-[(2-amino-4-methylsulfonylbutanoyl)amino]-N-methylbenzamide is CNC(=O)c1ccc(NC(=O)C(N)CCS(C)(=O)=O)cc1.
What is the InChIKey of 4-[(2-amino-4-methylsulfonylbutanoyl)amino]-N-methylbenzamide?
The InChIKey is MOKFHBZZOAMSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-15-12(17)9-3-5-10(6-4-9)16-13(18)11(14)7-8-21(2,19)20/h3-6,11H,7-8,14H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of 4-[(2-amino-4-methylsulfonylbutanoyl)amino]-N-methylbenzamide?
4-[(2-amino-4-methylsulfonylbutanoyl)amino]-N-methylbenzamide has a molecular weight of 313.38 g/mol, XLogP of -0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-methylsulfonylbutanoyl)amino]-N-methylbenzamide is sourced from PubChem (CID 43702745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).