[2-(butylcarbamoyl)-4-methylphenyl]sulfamic acid

C12H18N2O4S — CID 54130469

IUPAC[2-(butylcarbamoyl)-4-methylphenyl]sulfamic acid
SMILESCCCCNC(=O)c1cc(C)ccc1NS(=O)(=O)O
InChIInChI=1S/C12H18N2O4S/c1-3-4-7-13-12(15)10-8-9(2)5-6-11(10)14-19(16,17)18/h5-6,8,14H,3-4,7H2,1-2H3,(H,13,15)(H,16,17,18)
InChIKeyNTZFMIJFWODAEC-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.74
Rot. Bonds6

About [2-(butylcarbamoyl)-4-methylphenyl]sulfamic acid

[2-(butylcarbamoyl)-4-methylphenyl]sulfamic acid (PubChem CID 54130469) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is [2-(butylcarbamoyl)-4-methylphenyl]sulfamic acid.

Molecular Properties

Compound Name[2-(butylcarbamoyl)-4-methylphenyl]sulfamic acid
PubChem CID54130469
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name[2-(butylcarbamoyl)-4-methylphenyl]sulfamic acid
SMILESCCCCNC(=O)c1cc(C)ccc1NS(=O)(=O)O
InChIInChI=1S/C12H18N2O4S/c1-3-4-7-13-12(15)10-8-9(2)5-6-11(10)14-19(16,17)18/h5-6,8,14H,3-4,7H2,1-2H3,(H,13,15)(H,16,17,18)
InChIKeyNTZFMIJFWODAEC-UHFFFAOYSA-N
XLogP1.74
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [2-(butylcarbamoyl)-4-methylphenyl]sulfamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-4-methyl-N-pentylbenzamide
CID 79770349
2-bromo-N-hexyl-5-methylbenzamide
CID 80980200
2-(ethylamino)-5-methyl-N-propylbenzamide
CID 62509654
2-hydroxy-4-methyl-N-octylbenzamide
CID 115568594
2-chloro-4-methyl-N-pentylbenzamide
CID 99835956
5-methyl-N-(3-methylsulfanylpropyl)-2-(propylamino)benzamide
CID 63962306
N-[3-(dimethylamino)propyl]-5-methyl-2-(propylamino)benzamide
CID 62510706
2-(butylsulfonylamino)-N-[(4-chlorophenyl)methyl]-5-methylbenzamide
CID 10294067
4-[(2,4-dimethylphenyl)sulfamoyl]-N-pentylbenzamide
CID 109061332
N-[2-(ethylsulfamoyl)ethyl]-2-hydrazinyl-5-methylbenzamide
CID 106340904
2-(ethylamino)-5-methyl-N-[2-(methylsulfamoyl)ethyl]benzamide
CID 106342518
2-(butylamino)-5-methylbenzoic acid
CID 18802498

Frequently Asked Questions

What is the IUPAC name of [2-(butylcarbamoyl)-4-methylphenyl]sulfamic acid?
The IUPAC name of [2-(butylcarbamoyl)-4-methylphenyl]sulfamic acid (CID 54130469) is [2-(butylcarbamoyl)-4-methylphenyl]sulfamic acid.
What is the SMILES notation for [2-(butylcarbamoyl)-4-methylphenyl]sulfamic acid?
The canonical SMILES for [2-(butylcarbamoyl)-4-methylphenyl]sulfamic acid is CCCCNC(=O)c1cc(C)ccc1NS(=O)(=O)O.
What is the InChIKey of [2-(butylcarbamoyl)-4-methylphenyl]sulfamic acid?
The InChIKey is NTZFMIJFWODAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-3-4-7-13-12(15)10-8-9(2)5-6-11(10)14-19(16,17)18/h5-6,8,14H,3-4,7H2,1-2H3,(H,13,15)(H,16,17,18).
What are the key properties of [2-(butylcarbamoyl)-4-methylphenyl]sulfamic acid?
[2-(butylcarbamoyl)-4-methylphenyl]sulfamic acid has a molecular weight of 286.35 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylcarbamoyl)-4-methylphenyl]sulfamic acid is sourced from PubChem (CID 54130469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).