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

C11H14N2O6S — CID 43712843

IUPAC4-[(2-methyl-4-nitrophenyl)sulfamoyl]butanoic acid
SMILESCc1cc([N+](=O)[O-])ccc1NS(=O)(=O)CCCC(=O)O
InChIInChI=1S/C11H14N2O6S/c1-8-7-9(13(16)17)4-5-10(8)12-20(18,19)6-2-3-11(14)15/h4-5,7,12H,2-3,6H2,1H3,(H,14,15)
InChIKeyIQOMUILWWNDFNC-UHFFFAOYSA-N
MW302.31 g/mol
LogP1.51
Rot. Bonds7

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

4-[(2-methyl-4-nitrophenyl)sulfamoyl]butanoic acid (PubChem CID 43712843) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is 4-[(2-methyl-4-nitrophenyl)sulfamoyl]butanoic acid.

Molecular Properties

Compound Name4-[(2-methyl-4-nitrophenyl)sulfamoyl]butanoic acid
PubChem CID43712843
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Name4-[(2-methyl-4-nitrophenyl)sulfamoyl]butanoic acid
SMILESCc1cc([N+](=O)[O-])ccc1NS(=O)(=O)CCCC(=O)O
InChIInChI=1S/C11H14N2O6S/c1-8-7-9(13(16)17)4-5-10(8)12-20(18,19)6-2-3-11(14)15/h4-5,7,12H,2-3,6H2,1H3,(H,14,15)
InChIKeyIQOMUILWWNDFNC-UHFFFAOYSA-N
XLogP1.51
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.51
H-Bond Donors ≤ 52
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

4-[(2,4-dimethyl-5-nitrophenyl)sulfamoyl]butanoic acid
CID 104757308
3-[(2-methoxy-4-nitrophenyl)sulfamoyl]propanoic acid
CID 43361824
4-[(2-bromo-4-methyl-5-nitrophenyl)sulfamoyl]butanoic acid
CID 104814757
4-[[2-methyl-4-(methylcarbamoyl)phenyl]sulfamoyl]butanoic acid
CID 43699845
5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid
CID 62034501
2-(2-methoxyethylsulfonylamino)-5-nitrobenzoic acid
CID 63110697
4-[methyl-(2-methyl-4-nitrophenyl)sulfonylamino]butanoic acid
CID 43351477
4-[(2-methyl-5-nitrophenyl)carbamoylamino]butanoic acid
CID 122073503
4-[(2,4-dibromophenyl)sulfamoyl]butanoic acid
CID 43705525
N-(2-chloro-4-nitrophenyl)propane-1-sulfonamide
CID 60641413
3,4-dimethyl-N-(2-methyl-4-nitrophenyl)benzenesulfonamide
CID 22774279
2-[[2-(2-methyl-4-nitroanilino)acetyl]amino]acetic acid
CID 43465699

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-4-nitrophenyl)sulfamoyl]butanoic acid?
The IUPAC name of 4-[(2-methyl-4-nitrophenyl)sulfamoyl]butanoic acid (CID 43712843) is 4-[(2-methyl-4-nitrophenyl)sulfamoyl]butanoic acid.
What is the SMILES notation for 4-[(2-methyl-4-nitrophenyl)sulfamoyl]butanoic acid?
The canonical SMILES for 4-[(2-methyl-4-nitrophenyl)sulfamoyl]butanoic acid is Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-[(2-methyl-4-nitrophenyl)sulfamoyl]butanoic acid?
The InChIKey is IQOMUILWWNDFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S/c1-8-7-9(13(16)17)4-5-10(8)12-20(18,19)6-2-3-11(14)15/h4-5,7,12H,2-3,6H2,1H3,(H,14,15).
What are the key properties of 4-[(2-methyl-4-nitrophenyl)sulfamoyl]butanoic acid?
4-[(2-methyl-4-nitrophenyl)sulfamoyl]butanoic acid has a molecular weight of 302.31 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-4-nitrophenyl)sulfamoyl]butanoic acid is sourced from PubChem (CID 43712843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).