N-(2-bromo-2-hydroxyethyl)-4-methylbenzenesulfonamide

C9H12BrNO3S — CID 141352763

IUPACN-(2-bromo-2-hydroxyethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(O)Br)cc1
InChIInChI=1S/C9H12BrNO3S/c1-7-2-4-8(5-3-7)15(13,14)11-6-9(10)12/h2-5,9,11-12H,6H2,1H3
InChIKeyMDAMINIGBUIEOT-UHFFFAOYSA-N
MW294.17 g/mol
LogP0.99
Rot. Bonds4

About N-(2-bromo-2-hydroxyethyl)-4-methylbenzenesulfonamide

N-(2-bromo-2-hydroxyethyl)-4-methylbenzenesulfonamide (PubChem CID 141352763) has the molecular formula C9H12BrNO3S and a molecular weight of 294.17 g/mol. Its IUPAC name is N-(2-bromo-2-hydroxyethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-2-hydroxyethyl)-4-methylbenzenesulfonamide
PubChem CID141352763
Molecular FormulaC9H12BrNO3S
Molecular Weight294.17 g/mol
Exact Mass292.97
IUPAC NameN-(2-bromo-2-hydroxyethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(O)Br)cc1
InChIInChI=1S/C9H12BrNO3S/c1-7-2-4-8(5-3-7)15(13,14)11-6-9(10)12/h2-5,9,11-12H,6H2,1H3
InChIKeyMDAMINIGBUIEOT-UHFFFAOYSA-N
XLogP0.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.17
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2,2-bis[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 175193129
4-(4-methylphenyl)-N-(2-methylpropyl)benzenesulfonamide
CID 70038697
N-[(2R)-2-hydroxyhexyl]-4-methylbenzenesulfonamide
CID 135005405
N-(bromomethyl)-4-methylbenzenesulfonamide
CID 20609777
N-(4-amino-2-methylbutyl)-4-methylbenzenesulfonamide
CID 66092322
(2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid
CID 44722108
N-(hydroxymethyl)-4-methylbenzenesulfonamide;methane
CID 161281270
N-[(2R)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]butyl]-4-methylbenzenesulfonamide
CID 177474536
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 12032646
N-(2-hydroxy-3-prop-2-enoxypropyl)-4-methylbenzenesulfonamide
CID 71419925
N-[13-hydroxy-2-[[(4-methylphenyl)sulfonylamino]methyl]tridecyl]-4-methylbenzenesulfonamide
CID 19755985
N'-hydroxy-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanimidamide
CID 76953347

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-2-hydroxyethyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(2-bromo-2-hydroxyethyl)-4-methylbenzenesulfonamide (CID 141352763) is N-(2-bromo-2-hydroxyethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-bromo-2-hydroxyethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2-bromo-2-hydroxyethyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(O)Br)cc1.
What is the InChIKey of N-(2-bromo-2-hydroxyethyl)-4-methylbenzenesulfonamide?
The InChIKey is MDAMINIGBUIEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO3S/c1-7-2-4-8(5-3-7)15(13,14)11-6-9(10)12/h2-5,9,11-12H,6H2,1H3.
What are the key properties of N-(2-bromo-2-hydroxyethyl)-4-methylbenzenesulfonamide?
N-(2-bromo-2-hydroxyethyl)-4-methylbenzenesulfonamide has a molecular weight of 294.17 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-2-hydroxyethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 141352763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).