3-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide

C13H17ClFNO3S — CID 91905215

IUPAC3-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCOCC1)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFNO3S/c1-16(9-10-4-6-19-7-5-10)20(17,18)11-2-3-13(15)12(14)8-11/h2-3,8,10H,4-7,9H2,1H3
InChIKeyZMCIIICHLBENHI-UHFFFAOYSA-N
MW321.80 g/mol
LogP2.53
Rot. Bonds4

About 3-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide

3-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide (PubChem CID 91905215) has the molecular formula C13H17ClFNO3S and a molecular weight of 321.80 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
PubChem CID91905215
Molecular FormulaC13H17ClFNO3S
Molecular Weight321.80 g/mol
Exact Mass321.06
IUPAC Name3-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCOCC1)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H17ClFNO3S/c1-16(9-10-4-6-19-7-5-10)20(17,18)11-2-3-13(15)12(14)8-11/h2-3,8,10H,4-7,9H2,1H3
InChIKeyZMCIIICHLBENHI-UHFFFAOYSA-N
XLogP2.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide (CID 91905215) is 3-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide is CN(CC1CCOCC1)S(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The InChIKey is ZMCIIICHLBENHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO3S/c1-16(9-10-4-6-19-7-5-10)20(17,18)11-2-3-13(15)12(14)8-11/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of 3-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
3-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide has a molecular weight of 321.80 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 91905215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).