2-amino-N-(4-methyl-3-nitrophenyl)-4-methylsulfonylbutanamide

C12H17N3O5S — CID 43101338

IUPAC2-amino-N-(4-methyl-3-nitrophenyl)-4-methylsulfonylbutanamide
SMILESCc1ccc(NC(=O)C(N)CCS(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5S/c1-8-3-4-9(7-11(8)15(17)18)14-12(16)10(13)5-6-21(2,19)20/h3-4,7,10H,5-6,13H2,1-2H3,(H,14,16)
InChIKeyLGQJWRHNLLDYTR-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.60
Rot. Bonds6

About 2-amino-N-(4-methyl-3-nitrophenyl)-4-methylsulfonylbutanamide

2-amino-N-(4-methyl-3-nitrophenyl)-4-methylsulfonylbutanamide (PubChem CID 43101338) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-amino-N-(4-methyl-3-nitrophenyl)-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-amino-N-(4-methyl-3-nitrophenyl)-4-methylsulfonylbutanamide
PubChem CID43101338
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name2-amino-N-(4-methyl-3-nitrophenyl)-4-methylsulfonylbutanamide
SMILESCc1ccc(NC(=O)C(N)CCS(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5S/c1-8-3-4-9(7-11(8)15(17)18)14-12(16)10(13)5-6-21(2,19)20/h3-4,7,10H,5-6,13H2,1-2H3,(H,14,16)
InChIKeyLGQJWRHNLLDYTR-UHFFFAOYSA-N
XLogP0.60
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(4-methyl-3-nitrophenyl)butanamide
CID 43649478
2-amino-N-(3-fluoro-4-methylphenyl)-4-methylsulfonylbutanamide
CID 24699608
2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfonylbutanamide
CID 43695982
3-amino-2-methyl-N-(4-methyl-3-nitrophenyl)propanamide
CID 62669230
N-(4-methyl-3-nitrophenyl)-2-propan-2-ylsulfonylpropanamide
CID 60553956
2-amino-N-(4-ethyl-3-nitrophenyl)butanamide
CID 43713228
N-(4-acetamidophenyl)-2-amino-4-methylsulfonylbutanamide
CID 43109034
2-amino-N-(4-ethyl-3-nitrophenyl)hexanamide
CID 60854572
2-amino-N-(3,5-dimethylphenyl)-4-methylsulfonylbutanamide
CID 24702867
2-amino-N-(4-ethyl-3-nitrophenyl)-4-methoxybutanamide
CID 62472666
2-amino-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-4-methylsulfonylbutanamide
CID 119955895
2,3-dimethyl-4-(4-methyl-3-nitroanilino)-4-oxobutanoic acid
CID 103496212

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4-methyl-3-nitrophenyl)-4-methylsulfonylbutanamide?
The IUPAC name of 2-amino-N-(4-methyl-3-nitrophenyl)-4-methylsulfonylbutanamide (CID 43101338) is 2-amino-N-(4-methyl-3-nitrophenyl)-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-amino-N-(4-methyl-3-nitrophenyl)-4-methylsulfonylbutanamide?
The canonical SMILES for 2-amino-N-(4-methyl-3-nitrophenyl)-4-methylsulfonylbutanamide is Cc1ccc(NC(=O)C(N)CCS(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-amino-N-(4-methyl-3-nitrophenyl)-4-methylsulfonylbutanamide?
The InChIKey is LGQJWRHNLLDYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-8-3-4-9(7-11(8)15(17)18)14-12(16)10(13)5-6-21(2,19)20/h3-4,7,10H,5-6,13H2,1-2H3,(H,14,16).
What are the key properties of 2-amino-N-(4-methyl-3-nitrophenyl)-4-methylsulfonylbutanamide?
2-amino-N-(4-methyl-3-nitrophenyl)-4-methylsulfonylbutanamide has a molecular weight of 315.35 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4-methyl-3-nitrophenyl)-4-methylsulfonylbutanamide is sourced from PubChem (CID 43101338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).