3-bromo-5-(hydroxymethyl)-2-methylbenzenesulfonamide

C8H10BrNO3S — CID 81488124

IUPAC3-bromo-5-(hydroxymethyl)-2-methylbenzenesulfonamide
SMILESCc1c(Br)cc(CO)cc1S(N)(=O)=O
InChIInChI=1S/C8H10BrNO3S/c1-5-7(9)2-6(4-11)3-8(5)14(10,12)13/h2-3,11H,4H2,1H3,(H2,10,12,13)
InChIKeyLXLJGHPTTDQREK-UHFFFAOYSA-N
MW280.14 g/mol
LogP0.90
Rot. Bonds2

About 3-bromo-5-(hydroxymethyl)-2-methylbenzenesulfonamide

3-bromo-5-(hydroxymethyl)-2-methylbenzenesulfonamide (PubChem CID 81488124) has the molecular formula C8H10BrNO3S and a molecular weight of 280.14 g/mol. Its IUPAC name is 3-bromo-5-(hydroxymethyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-5-(hydroxymethyl)-2-methylbenzenesulfonamide
PubChem CID81488124
Molecular FormulaC8H10BrNO3S
Molecular Weight280.14 g/mol
Exact Mass278.96
IUPAC Name3-bromo-5-(hydroxymethyl)-2-methylbenzenesulfonamide
SMILESCc1c(Br)cc(CO)cc1S(N)(=O)=O
InChIInChI=1S/C8H10BrNO3S/c1-5-7(9)2-6(4-11)3-8(5)14(10,12)13/h2-3,11H,4H2,1H3,(H2,10,12,13)
InChIKeyLXLJGHPTTDQREK-UHFFFAOYSA-N
XLogP0.90
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.14
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-hydroxyethyl)-2-methylbenzene-1,3-disulfonamide
CID 67168985
4-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 18629047
3-bromo-5-chloro-2-methylbenzenesulfonamide
CID 53443946
3-bromo-N-butyl-N-ethyl-5-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 81488713
3-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
CID 81488279
3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 81488572
3-bromo-5-(hydroxymethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
CID 102701305
3-bromo-5-(hydroxymethyl)-2-methyl-N-(1-methylcyclohexyl)benzenesulfonamide
CID 81480601
[3-bromo-4-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenyl]methanol
CID 81480778
5-ethyl-2,3-dimethylbenzenesulfonamide
CID 58109757
3-bromo-N-heptan-2-yl-5-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 81480451
3-bromo-5-(hydroxymethyl)-2-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 81480783

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(hydroxymethyl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-bromo-5-(hydroxymethyl)-2-methylbenzenesulfonamide (CID 81488124) is 3-bromo-5-(hydroxymethyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-5-(hydroxymethyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-bromo-5-(hydroxymethyl)-2-methylbenzenesulfonamide is Cc1c(Br)cc(CO)cc1S(N)(=O)=O.
What is the InChIKey of 3-bromo-5-(hydroxymethyl)-2-methylbenzenesulfonamide?
The InChIKey is LXLJGHPTTDQREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO3S/c1-5-7(9)2-6(4-11)3-8(5)14(10,12)13/h2-3,11H,4H2,1H3,(H2,10,12,13).
What are the key properties of 3-bromo-5-(hydroxymethyl)-2-methylbenzenesulfonamide?
3-bromo-5-(hydroxymethyl)-2-methylbenzenesulfonamide has a molecular weight of 280.14 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(hydroxymethyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 81488124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).