3-chloro-2-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide

C13H17ClFNO3S — CID 62519910

IUPAC3-chloro-2-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide
SMILESO=S(=O)(NC1(CO)CCCCC1)c1cccc(Cl)c1F
InChIInChI=1S/C13H17ClFNO3S/c14-10-5-4-6-11(12(10)15)20(18,19)16-13(9-17)7-2-1-3-8-13/h4-6,16-17H,1-3,7-9H2
InChIKeySBHRXGFKRGRQQZ-UHFFFAOYSA-N
MW321.80 g/mol
LogP2.45
Rot. Bonds4

About 3-chloro-2-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide

3-chloro-2-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide (PubChem CID 62519910) has the molecular formula C13H17ClFNO3S and a molecular weight of 321.80 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide
PubChem CID62519910
Molecular FormulaC13H17ClFNO3S
Molecular Weight321.80 g/mol
Exact Mass321.06
IUPAC Name3-chloro-2-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide
SMILESO=S(=O)(NC1(CO)CCCCC1)c1cccc(Cl)c1F
InChIInChI=1S/C13H17ClFNO3S/c14-10-5-4-6-11(12(10)15)20(18,19)16-13(9-17)7-2-1-3-8-13/h4-6,16-17H,1-3,7-9H2
InChIKeySBHRXGFKRGRQQZ-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide (CID 62519910) is 3-chloro-2-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide is O=S(=O)(NC1(CO)CCCCC1)c1cccc(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide?
The InChIKey is SBHRXGFKRGRQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO3S/c14-10-5-4-6-11(12(10)15)20(18,19)16-13(9-17)7-2-1-3-8-13/h4-6,16-17H,1-3,7-9H2.
What are the key properties of 3-chloro-2-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide?
3-chloro-2-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide has a molecular weight of 321.80 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 62519910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).