3-bromo-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide

C11H16BrNO3S — CID 118469937

IUPAC3-bromo-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)(C)O)cc1Br
InChIInChI=1S/C11H16BrNO3S/c1-8-4-5-9(6-10(8)12)17(15,16)13-7-11(2,3)14/h4-6,13-14H,7H2,1-3H3
InChIKeyYHAZMUVVKTUCHF-UHFFFAOYSA-N
MW322.22 g/mol
LogP1.81
Rot. Bonds4

About 3-bromo-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide

3-bromo-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide (PubChem CID 118469937) has the molecular formula C11H16BrNO3S and a molecular weight of 322.22 g/mol. Its IUPAC name is 3-bromo-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
PubChem CID118469937
Molecular FormulaC11H16BrNO3S
Molecular Weight322.22 g/mol
Exact Mass321.00
IUPAC Name3-bromo-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)(C)O)cc1Br
InChIInChI=1S/C11H16BrNO3S/c1-8-4-5-9(6-10(8)12)17(15,16)13-7-11(2,3)14/h4-6,13-14H,7H2,1-3H3
InChIKeyYHAZMUVVKTUCHF-UHFFFAOYSA-N
XLogP1.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(2-cyanopropyl)-4-methylbenzenesulfonamide
CID 71979551
3-bromo-N-(1-cyanoethyl)-4-methylbenzenesulfonamide
CID 75389580
N-Butyl 3-bromo-4-methylbenzenesulfonamide
CID 7213297
5-bromo-N-[(2S)-2-hydroxypropyl]-2,4-dimethylbenzenesulfonamide
CID 51860913
N-(2-aminoethyl)-3-bromo-2-methylbenzenesulfonamide
CID 86780578
N-(2-aminoethyl)-3-bromo-4-methylbenzenesulfonamide
CID 86780580
N-(3-aminopropyl)-3-bromo-4-methylbenzenesulfonamide
CID 86780588
N-(2-aminopropyl)-3-bromo-4-methylbenzenesulfonamide
CID 119050690
5-bromo-4-fluoro-N-(2-hydroxy-2-methylpropyl)-2-methylbenzenesulfonamide
CID 118469852
5-bromo-2-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 118470287
5-bromo-2-fluoro-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 118470523
3-bromo-4-methyl-N-(4,4,4-trifluoro-3-hydroxybutyl)benzenesulfonamide
CID 118470734

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-bromo-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide (CID 118469937) is 3-bromo-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-bromo-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(C)(C)O)cc1Br.
What is the InChIKey of 3-bromo-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide?
The InChIKey is YHAZMUVVKTUCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO3S/c1-8-4-5-9(6-10(8)12)17(15,16)13-7-11(2,3)14/h4-6,13-14H,7H2,1-3H3.
What are the key properties of 3-bromo-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide?
3-bromo-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide has a molecular weight of 322.22 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 118469937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).