3,6-difluoro-2-methoxy-N-(3-methyloxan-3-yl)benzenesulfonamide

C13H17F2NO4S — CID 166272026

IUPAC3,6-difluoro-2-methoxy-N-(3-methyloxan-3-yl)benzenesulfonamide
SMILESCOc1c(F)ccc(F)c1S(=O)(=O)NC1(C)CCCOC1
InChIInChI=1S/C13H17F2NO4S/c1-13(6-3-7-20-8-13)16-21(17,18)12-10(15)5-4-9(14)11(12)19-2/h4-5,16H,3,6-8H2,1-2H3
InChIKeyCCPGINUCPNGVEC-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.82
Rot. Bonds4

About 3,6-difluoro-2-methoxy-N-(3-methyloxan-3-yl)benzenesulfonamide

3,6-difluoro-2-methoxy-N-(3-methyloxan-3-yl)benzenesulfonamide (PubChem CID 166272026) has the molecular formula C13H17F2NO4S and a molecular weight of 321.35 g/mol. Its IUPAC name is 3,6-difluoro-2-methoxy-N-(3-methyloxan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3,6-difluoro-2-methoxy-N-(3-methyloxan-3-yl)benzenesulfonamide
PubChem CID166272026
Molecular FormulaC13H17F2NO4S
Molecular Weight321.35 g/mol
Exact Mass321.08
IUPAC Name3,6-difluoro-2-methoxy-N-(3-methyloxan-3-yl)benzenesulfonamide
SMILESCOc1c(F)ccc(F)c1S(=O)(=O)NC1(C)CCCOC1
InChIInChI=1S/C13H17F2NO4S/c1-13(6-3-7-20-8-13)16-21(17,18)12-10(15)5-4-9(14)11(12)19-2/h4-5,16H,3,6-8H2,1-2H3
InChIKeyCCPGINUCPNGVEC-UHFFFAOYSA-N
XLogP1.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-difluoro-2-methoxy-N-(3-methyloxan-3-yl)benzenesulfonamide?
The IUPAC name of 3,6-difluoro-2-methoxy-N-(3-methyloxan-3-yl)benzenesulfonamide (CID 166272026) is 3,6-difluoro-2-methoxy-N-(3-methyloxan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3,6-difluoro-2-methoxy-N-(3-methyloxan-3-yl)benzenesulfonamide?
The canonical SMILES for 3,6-difluoro-2-methoxy-N-(3-methyloxan-3-yl)benzenesulfonamide is COc1c(F)ccc(F)c1S(=O)(=O)NC1(C)CCCOC1.
What is the InChIKey of 3,6-difluoro-2-methoxy-N-(3-methyloxan-3-yl)benzenesulfonamide?
The InChIKey is CCPGINUCPNGVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c1-13(6-3-7-20-8-13)16-21(17,18)12-10(15)5-4-9(14)11(12)19-2/h4-5,16H,3,6-8H2,1-2H3.
What are the key properties of 3,6-difluoro-2-methoxy-N-(3-methyloxan-3-yl)benzenesulfonamide?
3,6-difluoro-2-methoxy-N-(3-methyloxan-3-yl)benzenesulfonamide has a molecular weight of 321.35 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-difluoro-2-methoxy-N-(3-methyloxan-3-yl)benzenesulfonamide is sourced from PubChem (CID 166272026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).