4-[methyl-(2-methyl-4-nitrophenyl)sulfonylamino]butanoic acid

C12H16N2O6S — CID 43351477

IUPAC4-[methyl-(2-methyl-4-nitrophenyl)sulfonylamino]butanoic acid
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(C)CCCC(=O)O
InChIInChI=1S/C12H16N2O6S/c1-9-8-10(14(17)18)5-6-11(9)21(19,20)13(2)7-3-4-12(15)16/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyALSNRCFNNYJEJF-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.39
Rot. Bonds7

About 4-[methyl-(2-methyl-4-nitrophenyl)sulfonylamino]butanoic acid

4-[methyl-(2-methyl-4-nitrophenyl)sulfonylamino]butanoic acid (PubChem CID 43351477) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is 4-[methyl-(2-methyl-4-nitrophenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-(2-methyl-4-nitrophenyl)sulfonylamino]butanoic acid
PubChem CID43351477
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name4-[methyl-(2-methyl-4-nitrophenyl)sulfonylamino]butanoic acid
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(C)CCCC(=O)O
InChIInChI=1S/C12H16N2O6S/c1-9-8-10(14(17)18)5-6-11(9)21(19,20)13(2)7-3-4-12(15)16/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyALSNRCFNNYJEJF-UHFFFAOYSA-N
XLogP1.39
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N,N,2-trimethyl-4-nitrobenzenesulfonamide
CID 37477641
4-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]butanoic acid
CID 106831543
methyl 4-[(2,3-dimethyl-5-nitrophenyl)sulfonyl-methylamino]butanoate
CID 39666496
N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-4-nitrobenzenesulfonamide
CID 79646526
3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 61007016
4-[(2-methyl-4-nitrophenyl)sulfamoyl]butanoic acid
CID 43712843
4-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]butanoic acid
CID 39424256
3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid
CID 50894165
4-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]butanoic acid
CID 80742566
3-[methyl-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 120782419
4-[methyl-[(4-methyl-3-pyridinyl)sulfonyl]amino]butanoic acid
CID 154841876
5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid
CID 62034501

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(2-methyl-4-nitrophenyl)sulfonylamino]butanoic acid?
The IUPAC name of 4-[methyl-(2-methyl-4-nitrophenyl)sulfonylamino]butanoic acid (CID 43351477) is 4-[methyl-(2-methyl-4-nitrophenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[methyl-(2-methyl-4-nitrophenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 4-[methyl-(2-methyl-4-nitrophenyl)sulfonylamino]butanoic acid is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[methyl-(2-methyl-4-nitrophenyl)sulfonylamino]butanoic acid?
The InChIKey is ALSNRCFNNYJEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-9-8-10(14(17)18)5-6-11(9)21(19,20)13(2)7-3-4-12(15)16/h5-6,8H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of 4-[methyl-(2-methyl-4-nitrophenyl)sulfonylamino]butanoic acid?
4-[methyl-(2-methyl-4-nitrophenyl)sulfonylamino]butanoic acid has a molecular weight of 316.34 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(2-methyl-4-nitrophenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 43351477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).