4-[(2,4-dimethyl-5-nitrophenyl)sulfamoyl]butanoic acid

C12H16N2O6S — CID 104757308

IUPAC4-[(2,4-dimethyl-5-nitrophenyl)sulfamoyl]butanoic acid
SMILESCc1cc(C)c([N+](=O)[O-])cc1NS(=O)(=O)CCCC(=O)O
InChIInChI=1S/C12H16N2O6S/c1-8-6-9(2)11(14(17)18)7-10(8)13-21(19,20)5-3-4-12(15)16/h6-7,13H,3-5H2,1-2H3,(H,15,16)
InChIKeyRCKPKFINAKJHPL-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.82
Rot. Bonds7

About 4-[(2,4-dimethyl-5-nitrophenyl)sulfamoyl]butanoic acid

4-[(2,4-dimethyl-5-nitrophenyl)sulfamoyl]butanoic acid (PubChem CID 104757308) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is 4-[(2,4-dimethyl-5-nitrophenyl)sulfamoyl]butanoic acid.

Molecular Properties

Compound Name4-[(2,4-dimethyl-5-nitrophenyl)sulfamoyl]butanoic acid
PubChem CID104757308
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name4-[(2,4-dimethyl-5-nitrophenyl)sulfamoyl]butanoic acid
SMILESCc1cc(C)c([N+](=O)[O-])cc1NS(=O)(=O)CCCC(=O)O
InChIInChI=1S/C12H16N2O6S/c1-8-6-9(2)11(14(17)18)7-10(8)13-21(19,20)5-3-4-12(15)16/h6-7,13H,3-5H2,1-2H3,(H,15,16)
InChIKeyRCKPKFINAKJHPL-UHFFFAOYSA-N
XLogP1.82
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.82
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-bromo-4-methyl-5-nitrophenyl)sulfamoyl]butanoic acid
CID 104814757
4-[(2-methyl-4-nitrophenyl)sulfamoyl]butanoic acid
CID 43712843
4-[(2-methylphenyl)sulfamoyl]butanoic acid
CID 28513713
4-[(2-hydroxy-6-nitrophenyl)sulfamoyl]butanoic acid
CID 107681703
4-[[2-methyl-4-(methylcarbamoyl)phenyl]sulfamoyl]butanoic acid
CID 43699845
3-[(4-fluoro-2-nitrophenyl)sulfamoyl]propanoic acid
CID 43361967
3-[(4-bromo-2-nitrophenyl)sulfamoyl]propanoic acid
CID 43715325
5-bromo-N-(2,4-dimethyl-5-nitrophenyl)pentanamide
CID 103601694
4-(2-methoxycarbonyl-5-methyl-4-nitroanilino)butanoic acid
CID 122058481
4-[(2-methoxy-5-methylphenyl)sulfamoyl]butanoic acid
CID 28513919
3-[(2,4-dimethyl-5-nitrobenzoyl)-methylamino]propanoic acid
CID 122107803
3-[ethyl-(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008891

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethyl-5-nitrophenyl)sulfamoyl]butanoic acid?
The IUPAC name of 4-[(2,4-dimethyl-5-nitrophenyl)sulfamoyl]butanoic acid (CID 104757308) is 4-[(2,4-dimethyl-5-nitrophenyl)sulfamoyl]butanoic acid.
What is the SMILES notation for 4-[(2,4-dimethyl-5-nitrophenyl)sulfamoyl]butanoic acid?
The canonical SMILES for 4-[(2,4-dimethyl-5-nitrophenyl)sulfamoyl]butanoic acid is Cc1cc(C)c([N+](=O)[O-])cc1NS(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-[(2,4-dimethyl-5-nitrophenyl)sulfamoyl]butanoic acid?
The InChIKey is RCKPKFINAKJHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-8-6-9(2)11(14(17)18)7-10(8)13-21(19,20)5-3-4-12(15)16/h6-7,13H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 4-[(2,4-dimethyl-5-nitrophenyl)sulfamoyl]butanoic acid?
4-[(2,4-dimethyl-5-nitrophenyl)sulfamoyl]butanoic acid has a molecular weight of 316.34 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethyl-5-nitrophenyl)sulfamoyl]butanoic acid is sourced from PubChem (CID 104757308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).