3-bromo-5-(hydroxymethyl)-2-methyl-N-(1-methylcyclohexyl)benzenesulfonamide

C15H22BrNO3S — CID 81480601

IUPAC3-bromo-5-(hydroxymethyl)-2-methyl-N-(1-methylcyclohexyl)benzenesulfonamide
SMILESCc1c(Br)cc(CO)cc1S(=O)(=O)NC1(C)CCCCC1
InChIInChI=1S/C15H22BrNO3S/c1-11-13(16)8-12(10-18)9-14(11)21(19,20)17-15(2)6-4-3-5-7-15/h8-9,17-18H,3-7,10H2,1-2H3
InChIKeyWPKYWGJLBQRTJW-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.25
Rot. Bonds4

About 3-bromo-5-(hydroxymethyl)-2-methyl-N-(1-methylcyclohexyl)benzenesulfonamide

3-bromo-5-(hydroxymethyl)-2-methyl-N-(1-methylcyclohexyl)benzenesulfonamide (PubChem CID 81480601) has the molecular formula C15H22BrNO3S and a molecular weight of 376.32 g/mol. Its IUPAC name is 3-bromo-5-(hydroxymethyl)-2-methyl-N-(1-methylcyclohexyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-5-(hydroxymethyl)-2-methyl-N-(1-methylcyclohexyl)benzenesulfonamide
PubChem CID81480601
Molecular FormulaC15H22BrNO3S
Molecular Weight376.32 g/mol
Exact Mass375.05
IUPAC Name3-bromo-5-(hydroxymethyl)-2-methyl-N-(1-methylcyclohexyl)benzenesulfonamide
SMILESCc1c(Br)cc(CO)cc1S(=O)(=O)NC1(C)CCCCC1
InChIInChI=1S/C15H22BrNO3S/c1-11-13(16)8-12(10-18)9-14(11)21(19,20)17-15(2)6-4-3-5-7-15/h8-9,17-18H,3-7,10H2,1-2H3
InChIKeyWPKYWGJLBQRTJW-UHFFFAOYSA-N
XLogP3.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(hydroxymethyl)-2-methyl-N-(1-methylcyclohexyl)benzenesulfonamide?
The IUPAC name of 3-bromo-5-(hydroxymethyl)-2-methyl-N-(1-methylcyclohexyl)benzenesulfonamide (CID 81480601) is 3-bromo-5-(hydroxymethyl)-2-methyl-N-(1-methylcyclohexyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-5-(hydroxymethyl)-2-methyl-N-(1-methylcyclohexyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-5-(hydroxymethyl)-2-methyl-N-(1-methylcyclohexyl)benzenesulfonamide is Cc1c(Br)cc(CO)cc1S(=O)(=O)NC1(C)CCCCC1.
What is the InChIKey of 3-bromo-5-(hydroxymethyl)-2-methyl-N-(1-methylcyclohexyl)benzenesulfonamide?
The InChIKey is WPKYWGJLBQRTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3S/c1-11-13(16)8-12(10-18)9-14(11)21(19,20)17-15(2)6-4-3-5-7-15/h8-9,17-18H,3-7,10H2,1-2H3.
What are the key properties of 3-bromo-5-(hydroxymethyl)-2-methyl-N-(1-methylcyclohexyl)benzenesulfonamide?
3-bromo-5-(hydroxymethyl)-2-methyl-N-(1-methylcyclohexyl)benzenesulfonamide has a molecular weight of 376.32 g/mol, XLogP of 3.25, 4 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-methyl-N-(1-methylcyclohexyl)benzenesulfonamide is sourced from PubChem (CID 81480601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).