3-chloro-4-fluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide

C13H17ClFNO3S — CID 103815167

IUPAC3-chloro-4-fluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide
SMILESO=S(=O)(NC1CCCCC1CO)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFNO3S/c14-11-7-10(5-6-12(11)15)20(18,19)16-13-4-2-1-3-9(13)8-17/h5-7,9,13,16-17H,1-4,8H2
InChIKeyNXDURROSJSGVDL-UHFFFAOYSA-N
MW321.80 g/mol
LogP2.31
Rot. Bonds4

About 3-chloro-4-fluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide

3-chloro-4-fluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide (PubChem CID 103815167) has the molecular formula C13H17ClFNO3S and a molecular weight of 321.80 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide
PubChem CID103815167
Molecular FormulaC13H17ClFNO3S
Molecular Weight321.80 g/mol
Exact Mass321.06
IUPAC Name3-chloro-4-fluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide
SMILESO=S(=O)(NC1CCCCC1CO)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFNO3S/c14-11-7-10(5-6-12(11)15)20(18,19)16-13-4-2-1-3-9(13)8-17/h5-7,9,13,16-17H,1-4,8H2
InChIKeyNXDURROSJSGVDL-UHFFFAOYSA-N
XLogP2.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-Chloro-N-[(1S)-1-cyclohexyl-2-hydroxyethyl]benzenesulfonamide
CID 25263463
5-chloro-2-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide
CID 53240243
4-chloro-3-fluoro-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]benzenesulfonamide
CID 25263451
3-chloro-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]benzenesulfonamide
CID 10334489
3-chloro-2-fluoro-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide
CID 45479953
5-chloro-2-fluoro-N-(1-hydroxy-3-phenylpropan-2-yl)benzenesulfonamide
CID 45479954
5-chloro-2-fluoro-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide
CID 45480008
3-chloro-2-fluoro-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide
CID 53245325
3-chloro-4-fluoro-N-(3-hydroxy-3-phenylpropyl)benzenesulfonamide
CID 71782280
3-chloro-4-fluoro-N-(3-hydroxycyclohexyl)benzenesulfonamide
CID 71786249
3-chloro-2-fluoro-N-[4-(hydroxymethyl)cyclohexyl]-N-methylbenzenesulfonamide
CID 75362937
1-(5-chloro-2-fluorophenyl)-N-[(1S)-1-cyclohexyl-3-hydroxypropyl]methanesulfonamide
CID 164638114

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide (CID 103815167) is 3-chloro-4-fluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide is O=S(=O)(NC1CCCCC1CO)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide?
The InChIKey is NXDURROSJSGVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO3S/c14-11-7-10(5-6-12(11)15)20(18,19)16-13-4-2-1-3-9(13)8-17/h5-7,9,13,16-17H,1-4,8H2.
What are the key properties of 3-chloro-4-fluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide has a molecular weight of 321.80 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 103815167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).