3-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzenesulfonamide

C15H22FNO3S — CID 62525308

IUPAC3-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2(CO)CCC(C)CC2)cc1F
InChIInChI=1S/C15H22FNO3S/c1-11-5-7-15(10-18,8-6-11)17-21(19,20)13-4-3-12(2)14(16)9-13/h3-4,9,11,17-18H,5-8,10H2,1-2H3
InChIKeyWDGZIYBWBSMHHX-UHFFFAOYSA-N
MW315.41 g/mol
LogP2.35
Rot. Bonds4

About 3-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzenesulfonamide

3-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzenesulfonamide (PubChem CID 62525308) has the molecular formula C15H22FNO3S and a molecular weight of 315.41 g/mol. Its IUPAC name is 3-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzenesulfonamide
PubChem CID62525308
Molecular FormulaC15H22FNO3S
Molecular Weight315.41 g/mol
Exact Mass315.13
IUPAC Name3-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2(CO)CCC(C)CC2)cc1F
InChIInChI=1S/C15H22FNO3S/c1-11-5-7-15(10-18,8-6-11)17-21(19,20)13-4-3-12(2)14(16)9-13/h3-4,9,11,17-18H,5-8,10H2,1-2H3
InChIKeyWDGZIYBWBSMHHX-UHFFFAOYSA-N
XLogP2.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzenesulfonamide (CID 62525308) is 3-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2(CO)CCC(C)CC2)cc1F.
What is the InChIKey of 3-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzenesulfonamide?
The InChIKey is WDGZIYBWBSMHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO3S/c1-11-5-7-15(10-18,8-6-11)17-21(19,20)13-4-3-12(2)14(16)9-13/h3-4,9,11,17-18H,5-8,10H2,1-2H3.
What are the key properties of 3-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzenesulfonamide?
3-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzenesulfonamide has a molecular weight of 315.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 62525308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).