2-(N-methyl-2-nitro-4-sulfamoylanilino)propanoic acid

C10H13N3O6S — CID 62637022

IUPAC2-(N-methyl-2-nitro-4-sulfamoylanilino)propanoic acid
SMILESCC(C(=O)O)N(C)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O6S/c1-6(10(14)15)12(2)8-4-3-7(20(11,18)19)5-9(8)13(16)17/h3-6H,1-2H3,(H,14,15)(H2,11,18,19)
InChIKeyAPSCGSHHGUHIAJ-UHFFFAOYSA-N
MW303.30 g/mol
LogP0.15
Rot. Bonds5

About 2-(N-methyl-2-nitro-4-sulfamoylanilino)propanoic acid

2-(N-methyl-2-nitro-4-sulfamoylanilino)propanoic acid (PubChem CID 62637022) has the molecular formula C10H13N3O6S and a molecular weight of 303.30 g/mol. Its IUPAC name is 2-(N-methyl-2-nitro-4-sulfamoylanilino)propanoic acid.

Molecular Properties

Compound Name2-(N-methyl-2-nitro-4-sulfamoylanilino)propanoic acid
PubChem CID62637022
Molecular FormulaC10H13N3O6S
Molecular Weight303.30 g/mol
Exact Mass303.05
IUPAC Name2-(N-methyl-2-nitro-4-sulfamoylanilino)propanoic acid
SMILESCC(C(=O)O)N(C)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O6S/c1-6(10(14)15)12(2)8-4-3-7(20(11,18)19)5-9(8)13(16)17/h3-6H,1-2H3,(H,14,15)(H2,11,18,19)
InChIKeyAPSCGSHHGUHIAJ-UHFFFAOYSA-N
XLogP0.15
TPSA143.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 50.15
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-(N,4-dimethyl-2-nitroanilino)propanoic acid
CID 62637384
2-[methyl-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]propanoic acid
CID 62638848
2-(2-bromo-N-methyl-4-nitroanilino)propanoic acid
CID 62637932
2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)propanoic acid
CID 66088676
4-[(4-hydroxy-4-methylcyclohexyl)-methylamino]-3-nitrobenzenesulfonamide
CID 67126671
methyl 3-(N-methyl-2-nitro-4-sulfamoylanilino)propanoate
CID 62004488
4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-nitrobenzenesulfonamide
CID 9025721
4-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 9113587
4-[azetidin-3-yl(methyl)amino]-3-nitrobenzenesulfonamide
CID 66181631
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzenesulfonamide
CID 133313173
4-[methyl-(4-methylsulfonylmorpholin-2-yl)amino]-3-nitrobenzenesulfonamide
CID 67126438
4-[2-(4-bromophenyl)ethyl-methylamino]-3-nitrobenzenesulfonamide
CID 133292166

Frequently Asked Questions

What is the IUPAC name of 2-(N-methyl-2-nitro-4-sulfamoylanilino)propanoic acid?
The IUPAC name of 2-(N-methyl-2-nitro-4-sulfamoylanilino)propanoic acid (CID 62637022) is 2-(N-methyl-2-nitro-4-sulfamoylanilino)propanoic acid.
What is the SMILES notation for 2-(N-methyl-2-nitro-4-sulfamoylanilino)propanoic acid?
The canonical SMILES for 2-(N-methyl-2-nitro-4-sulfamoylanilino)propanoic acid is CC(C(=O)O)N(C)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(N-methyl-2-nitro-4-sulfamoylanilino)propanoic acid?
The InChIKey is APSCGSHHGUHIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O6S/c1-6(10(14)15)12(2)8-4-3-7(20(11,18)19)5-9(8)13(16)17/h3-6H,1-2H3,(H,14,15)(H2,11,18,19).
What are the key properties of 2-(N-methyl-2-nitro-4-sulfamoylanilino)propanoic acid?
2-(N-methyl-2-nitro-4-sulfamoylanilino)propanoic acid has a molecular weight of 303.30 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methyl-2-nitro-4-sulfamoylanilino)propanoic acid is sourced from PubChem (CID 62637022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).