3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide

C14H22BrNO3S — CID 81488572

IUPAC3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide
SMILESCc1c(Br)cc(CO)cc1S(=O)(=O)N(C)CCC(C)C
InChIInChI=1S/C14H22BrNO3S/c1-10(2)5-6-16(4)20(18,19)14-8-12(9-17)7-13(15)11(14)3/h7-8,10,17H,5-6,9H2,1-4H3
InChIKeyLYVAUXCOVBSTCY-UHFFFAOYSA-N
MW364.31 g/mol
LogP2.92
Rot. Bonds6

About 3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide

3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide (PubChem CID 81488572) has the molecular formula C14H22BrNO3S and a molecular weight of 364.31 g/mol. Its IUPAC name is 3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide
PubChem CID81488572
Molecular FormulaC14H22BrNO3S
Molecular Weight364.31 g/mol
Exact Mass363.05
IUPAC Name3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide
SMILESCc1c(Br)cc(CO)cc1S(=O)(=O)N(C)CCC(C)C
InChIInChI=1S/C14H22BrNO3S/c1-10(2)5-6-16(4)20(18,19)14-8-12(9-17)7-13(15)11(14)3/h7-8,10,17H,5-6,9H2,1-4H3
InChIKeyLYVAUXCOVBSTCY-UHFFFAOYSA-N
XLogP2.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-methyl-5-[methyl(2-methylpropyl)sulfamoyl]benzoic acid
CID 81488672
5-(aminomethyl)-2-bromo-N,3-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 114364538
3-bromo-N-butyl-N-ethyl-5-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 81488713
3-bromo-N-butyl-5-(chloromethyl)-N,2-dimethylbenzenesulfonamide
CID 81488575
3-bromo-5-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 81488124
3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 81480596
3-bromo-5-(chloromethyl)-N-ethyl-N,2-dimethylbenzenesulfonamide
CID 81488356
2,4-dimethyl-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 60950087
3-bromo-5-(chloromethyl)-N,2-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 81487750
3-bromo-5-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-methylbenzoic acid
CID 81479863
3-bromo-5-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-N,2-dimethylbenzenesulfonamide
CID 81480810
3-bromo-N-cyclopropyl-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
CID 81480450

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide?
The IUPAC name of 3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide (CID 81488572) is 3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide is Cc1c(Br)cc(CO)cc1S(=O)(=O)N(C)CCC(C)C.
What is the InChIKey of 3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide?
The InChIKey is LYVAUXCOVBSTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3S/c1-10(2)5-6-16(4)20(18,19)14-8-12(9-17)7-13(15)11(14)3/h7-8,10,17H,5-6,9H2,1-4H3.
What are the key properties of 3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide?
3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide has a molecular weight of 364.31 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 81488572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).