2-(2-methylbutan-2-ylcarbamoyl)benzenesulfonic acid

C12H17NO4S — CID 89214809

IUPAC2-(2-methylbutan-2-ylcarbamoyl)benzenesulfonic acid
SMILESCCC(C)(C)NC(=O)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C12H17NO4S/c1-4-12(2,3)13-11(14)9-7-5-6-8-10(9)18(15,16)17/h5-8H,4H2,1-3H3,(H,13,14)(H,15,16,17)
InChIKeyGWQBZYCGKSSFSB-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.85
Rot. Bonds4

About 2-(2-methylbutan-2-ylcarbamoyl)benzenesulfonic acid

2-(2-methylbutan-2-ylcarbamoyl)benzenesulfonic acid (PubChem CID 89214809) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-(2-methylbutan-2-ylcarbamoyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(2-methylbutan-2-ylcarbamoyl)benzenesulfonic acid
PubChem CID89214809
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name2-(2-methylbutan-2-ylcarbamoyl)benzenesulfonic acid
SMILESCCC(C)(C)NC(=O)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C12H17NO4S/c1-4-12(2,3)13-11(14)9-7-5-6-8-10(9)18(15,16)17/h5-8H,4H2,1-3H3,(H,13,14)(H,15,16,17)
InChIKeyGWQBZYCGKSSFSB-UHFFFAOYSA-N
XLogP1.85
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethylbutylcarbamoyl)benzenesulfonic acid
CID 54199366
2-bromo-N-(2-methylbutan-2-yl)benzamide
CID 24700588
3-hydroxy-N-(2-methylbutan-2-yl)naphthalene-2-carboxamide
CID 43403898
2-[(5-ethoxy-3-pyridinyl)sulfamoyl]-N-(2-methylbutan-2-yl)benzamide
CID 58924036
3-fluoro-2-hydrazinyl-N-(2-methylbutan-2-yl)benzamide
CID 62661471
2-(2,4,4-trimethylhexan-2-ylcarbamoyl)benzoic acid
CID 171508539
2-[2-(2-methylpropylamino)ethylcarbamoyl]benzenesulfonic acid
CID 59031770
3,4-difluoro-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368447
2-N-(2-methylhexan-2-yl)benzene-1,2-dicarboxamide
CID 121292910
N-(2-methylbutan-2-yl)pyridine-2-carboxamide
CID 39902982
N-ethyl-2-hydroxysulfonothioylbenzamide
CID 70587098
5-(benzylsulfamoyl)-2-methyl-N-(2-methylbutan-2-yl)benzamide
CID 46554762

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutan-2-ylcarbamoyl)benzenesulfonic acid?
The IUPAC name of 2-(2-methylbutan-2-ylcarbamoyl)benzenesulfonic acid (CID 89214809) is 2-(2-methylbutan-2-ylcarbamoyl)benzenesulfonic acid.
What is the SMILES notation for 2-(2-methylbutan-2-ylcarbamoyl)benzenesulfonic acid?
The canonical SMILES for 2-(2-methylbutan-2-ylcarbamoyl)benzenesulfonic acid is CCC(C)(C)NC(=O)c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-(2-methylbutan-2-ylcarbamoyl)benzenesulfonic acid?
The InChIKey is GWQBZYCGKSSFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-4-12(2,3)13-11(14)9-7-5-6-8-10(9)18(15,16)17/h5-8H,4H2,1-3H3,(H,13,14)(H,15,16,17).
What are the key properties of 2-(2-methylbutan-2-ylcarbamoyl)benzenesulfonic acid?
2-(2-methylbutan-2-ylcarbamoyl)benzenesulfonic acid has a molecular weight of 271.34 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutan-2-ylcarbamoyl)benzenesulfonic acid is sourced from PubChem (CID 89214809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).