4-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-3-methylbenzenesulfonamide

C13H20BrNO3S — CID 113318758

IUPAC4-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(C)(C)CCO)ccc1Br
InChIInChI=1S/C13H20BrNO3S/c1-10-8-11(4-5-12(10)14)19(17,18)15-9-13(2,3)6-7-16/h4-5,8,15-16H,6-7,9H2,1-3H3
InChIKeyNBCMBNADFLMYGL-UHFFFAOYSA-N
MW350.28 g/mol
LogP2.44
Rot. Bonds6

About 4-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-3-methylbenzenesulfonamide

4-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-3-methylbenzenesulfonamide (PubChem CID 113318758) has the molecular formula C13H20BrNO3S and a molecular weight of 350.28 g/mol. Its IUPAC name is 4-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-3-methylbenzenesulfonamide
PubChem CID113318758
Molecular FormulaC13H20BrNO3S
Molecular Weight350.28 g/mol
Exact Mass349.03
IUPAC Name4-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(C)(C)CCO)ccc1Br
InChIInChI=1S/C13H20BrNO3S/c1-10-8-11(4-5-12(10)14)19(17,18)15-9-13(2,3)6-7-16/h4-5,8,15-16H,6-7,9H2,1-3H3
InChIKeyNBCMBNADFLMYGL-UHFFFAOYSA-N
XLogP2.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-amino-2-methylpropyl)-4-bromo-3-methylbenzenesulfonamide
CID 115303618
3-amino-4-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzenesulfonamide
CID 106139850
3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylbenzenesulfonamide
CID 106139797
2-[(4-bromo-3-methylphenyl)sulfonylamino]-N-methylacetamide
CID 9302289
4-hydroxy-N-(4-hydroxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide
CID 106143830
4-bromo-3-methyl-N-propylbenzenesulfonamide
CID 2439945
N-(5-hydroxy-2,2-dimethylpentyl)-4-methylbenzenesulfonamide
CID 103896593
4-bromo-N-[(2S)-2-hydroxypropyl]-3-methylbenzenesulfonamide
CID 51681214
2-[(4-bromo-3-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 9189603
N-(4-hydroxy-2,2-dimethylbutyl)-1H-pyrrole-3-sulfonamide
CID 106143797
4-bromo-3-methyl-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 39668245
4-bromo-N-(2,2-dimethylheptyl)-3-fluorobenzenesulfonamide
CID 107650334

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-3-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-3-methylbenzenesulfonamide (CID 113318758) is 4-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-3-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCC(C)(C)CCO)ccc1Br.
What is the InChIKey of 4-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-3-methylbenzenesulfonamide?
The InChIKey is NBCMBNADFLMYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3S/c1-10-8-11(4-5-12(10)14)19(17,18)15-9-13(2,3)6-7-16/h4-5,8,15-16H,6-7,9H2,1-3H3.
What are the key properties of 4-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-3-methylbenzenesulfonamide?
4-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-3-methylbenzenesulfonamide has a molecular weight of 350.28 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 113318758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).