2-(2,2-dimethylbutylcarbamoyl)benzenesulfonic acid

C13H19NO4S — CID 54199366

IUPAC2-(2,2-dimethylbutylcarbamoyl)benzenesulfonic acid
SMILESCCC(C)(C)CNC(=O)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C13H19NO4S/c1-4-13(2,3)9-14-12(15)10-7-5-6-8-11(10)19(16,17)18/h5-8H,4,9H2,1-3H3,(H,14,15)(H,16,17,18)
InChIKeySKMIQVVTOFIAQO-UHFFFAOYSA-N
MW285.36 g/mol
LogP2.10
Rot. Bonds5

About 2-(2,2-dimethylbutylcarbamoyl)benzenesulfonic acid

2-(2,2-dimethylbutylcarbamoyl)benzenesulfonic acid (PubChem CID 54199366) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 2-(2,2-dimethylbutylcarbamoyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(2,2-dimethylbutylcarbamoyl)benzenesulfonic acid
PubChem CID54199366
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name2-(2,2-dimethylbutylcarbamoyl)benzenesulfonic acid
SMILESCCC(C)(C)CNC(=O)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C13H19NO4S/c1-4-13(2,3)9-14-12(15)10-7-5-6-8-11(10)19(16,17)18/h5-8H,4,9H2,1-3H3,(H,14,15)(H,16,17,18)
InChIKeySKMIQVVTOFIAQO-UHFFFAOYSA-N
XLogP2.10
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 52.10
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

N-(2,2-dimethylbutyl)-2-hydroxybenzamide
CID 103461996
2-(2-methylbutan-2-ylcarbamoyl)benzenesulfonic acid
CID 89214809
N-(2-amino-2-ethylbutyl)-2-methylsulfonylbenzamide
CID 119640864
N-(2-amino-2-methylpropyl)-2-ethylsulfonylbenzamide
CID 119629127
N-(2,2-dimethylbutyl)-2-fluoro-3-methylbenzamide
CID 103461119
3-bromo-2-chloro-N-(2,2-dimethylbutyl)benzamide
CID 103461936
2-ethylsulfonyl-N-(2-hydroxy-2-methylpentyl)benzamide
CID 103713016
N-(2-amino-2-methylpropyl)-2-propylsulfonylbenzamide;hydrochloride
CID 119629136
N-(2,2-dimethylbutyl)-3-fluoro-2-(propylamino)benzamide
CID 103464511
N-ethyl-2-hydroxysulfonothioylbenzamide
CID 70587098
2-[2-(2-methylpropylamino)ethylcarbamoyl]benzenesulfonic acid
CID 59031770
2,2-dimethyl-3-[(2-propylsulfonylbenzoyl)amino]propanoic acid
CID 119250169

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutylcarbamoyl)benzenesulfonic acid?
The IUPAC name of 2-(2,2-dimethylbutylcarbamoyl)benzenesulfonic acid (CID 54199366) is 2-(2,2-dimethylbutylcarbamoyl)benzenesulfonic acid.
What is the SMILES notation for 2-(2,2-dimethylbutylcarbamoyl)benzenesulfonic acid?
The canonical SMILES for 2-(2,2-dimethylbutylcarbamoyl)benzenesulfonic acid is CCC(C)(C)CNC(=O)c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-(2,2-dimethylbutylcarbamoyl)benzenesulfonic acid?
The InChIKey is SKMIQVVTOFIAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-4-13(2,3)9-14-12(15)10-7-5-6-8-11(10)19(16,17)18/h5-8H,4,9H2,1-3H3,(H,14,15)(H,16,17,18).
What are the key properties of 2-(2,2-dimethylbutylcarbamoyl)benzenesulfonic acid?
2-(2,2-dimethylbutylcarbamoyl)benzenesulfonic acid has a molecular weight of 285.36 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutylcarbamoyl)benzenesulfonic acid is sourced from PubChem (CID 54199366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).