3-chloro-4-fluoro-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide

C13H17ClFNO3S — CID 71686928

IUPAC3-chloro-4-fluoro-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide
SMILESCC1(CNS(=O)(=O)c2ccc(F)c(Cl)c2)CCOCC1
InChIInChI=1S/C13H17ClFNO3S/c1-13(4-6-19-7-5-13)9-16-20(17,18)10-2-3-12(15)11(14)8-10/h2-3,8,16H,4-7,9H2,1H3
InChIKeyADZJCRTUDHZFMO-UHFFFAOYSA-N
MW321.80 g/mol
LogP2.57
Rot. Bonds4

About 3-chloro-4-fluoro-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide

3-chloro-4-fluoro-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide (PubChem CID 71686928) has the molecular formula C13H17ClFNO3S and a molecular weight of 321.80 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide
PubChem CID71686928
Molecular FormulaC13H17ClFNO3S
Molecular Weight321.80 g/mol
Exact Mass321.06
IUPAC Name3-chloro-4-fluoro-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide
SMILESCC1(CNS(=O)(=O)c2ccc(F)c(Cl)c2)CCOCC1
InChIInChI=1S/C13H17ClFNO3S/c1-13(4-6-19-7-5-13)9-16-20(17,18)10-2-3-12(15)11(14)8-10/h2-3,8,16H,4-7,9H2,1H3
InChIKeyADZJCRTUDHZFMO-UHFFFAOYSA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide (CID 71686928) is 3-chloro-4-fluoro-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide is CC1(CNS(=O)(=O)c2ccc(F)c(Cl)c2)CCOCC1.
What is the InChIKey of 3-chloro-4-fluoro-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide?
The InChIKey is ADZJCRTUDHZFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO3S/c1-13(4-6-19-7-5-13)9-16-20(17,18)10-2-3-12(15)11(14)8-10/h2-3,8,16H,4-7,9H2,1H3.
What are the key properties of 3-chloro-4-fluoro-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide has a molecular weight of 321.80 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 71686928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).