2-fluoro-4-(hydroxymethyl)-N-methyl-N-(3-methylcyclohexyl)benzenesulfonamide

C15H22FNO3S — CID 79178566

IUPAC2-fluoro-4-(hydroxymethyl)-N-methyl-N-(3-methylcyclohexyl)benzenesulfonamide
SMILESCC1CCCC(N(C)S(=O)(=O)c2ccc(CO)cc2F)C1
InChIInChI=1S/C15H22FNO3S/c1-11-4-3-5-13(8-11)17(2)21(19,20)15-7-6-12(10-18)9-14(15)16/h6-7,9,11,13,18H,3-5,8,10H2,1-2H3
InChIKeyLNIBPWXTTIRSTA-UHFFFAOYSA-N
MW315.41 g/mol
LogP2.52
Rot. Bonds4

About 2-fluoro-4-(hydroxymethyl)-N-methyl-N-(3-methylcyclohexyl)benzenesulfonamide

2-fluoro-4-(hydroxymethyl)-N-methyl-N-(3-methylcyclohexyl)benzenesulfonamide (PubChem CID 79178566) has the molecular formula C15H22FNO3S and a molecular weight of 315.41 g/mol. Its IUPAC name is 2-fluoro-4-(hydroxymethyl)-N-methyl-N-(3-methylcyclohexyl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4-(hydroxymethyl)-N-methyl-N-(3-methylcyclohexyl)benzenesulfonamide
PubChem CID79178566
Molecular FormulaC15H22FNO3S
Molecular Weight315.41 g/mol
Exact Mass315.13
IUPAC Name2-fluoro-4-(hydroxymethyl)-N-methyl-N-(3-methylcyclohexyl)benzenesulfonamide
SMILESCC1CCCC(N(C)S(=O)(=O)c2ccc(CO)cc2F)C1
InChIInChI=1S/C15H22FNO3S/c1-11-4-3-5-13(8-11)17(2)21(19,20)15-7-6-12(10-18)9-14(15)16/h6-7,9,11,13,18H,3-5,8,10H2,1-2H3
InChIKeyLNIBPWXTTIRSTA-UHFFFAOYSA-N
XLogP2.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(hydroxymethyl)-N-methyl-N-(3-methylcyclohexyl)benzenesulfonamide?
The IUPAC name of 2-fluoro-4-(hydroxymethyl)-N-methyl-N-(3-methylcyclohexyl)benzenesulfonamide (CID 79178566) is 2-fluoro-4-(hydroxymethyl)-N-methyl-N-(3-methylcyclohexyl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4-(hydroxymethyl)-N-methyl-N-(3-methylcyclohexyl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-4-(hydroxymethyl)-N-methyl-N-(3-methylcyclohexyl)benzenesulfonamide is CC1CCCC(N(C)S(=O)(=O)c2ccc(CO)cc2F)C1.
What is the InChIKey of 2-fluoro-4-(hydroxymethyl)-N-methyl-N-(3-methylcyclohexyl)benzenesulfonamide?
The InChIKey is LNIBPWXTTIRSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO3S/c1-11-4-3-5-13(8-11)17(2)21(19,20)15-7-6-12(10-18)9-14(15)16/h6-7,9,11,13,18H,3-5,8,10H2,1-2H3.
What are the key properties of 2-fluoro-4-(hydroxymethyl)-N-methyl-N-(3-methylcyclohexyl)benzenesulfonamide?
2-fluoro-4-(hydroxymethyl)-N-methyl-N-(3-methylcyclohexyl)benzenesulfonamide has a molecular weight of 315.41 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(hydroxymethyl)-N-methyl-N-(3-methylcyclohexyl)benzenesulfonamide is sourced from PubChem (CID 79178566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).