3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfonylpyridine

C19H20ClF2NO6S2 — CID 118434321

IUPAC3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfonylpyridine
SMILESCC1(S(=O)(=O)c2cccc(OC(F)F)c2)CCOC(c2ncc(S(C)(=O)=O)cc2Cl)C1
InChIInChI=1S/C19H20ClF2NO6S2/c1-19(31(26,27)13-5-3-4-12(8-13)29-18(21)22)6-7-28-16(10-19)17-15(20)9-14(11-23-17)30(2,24)25/h3-5,8-9,11,16,18H,6-7,10H2,1-2H3
InChIKeyNXSSJEMSCVTWRM-UHFFFAOYSA-N
MW495.95 g/mol
LogP3.82
Rot. Bonds6

About 3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfonylpyridine

3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfonylpyridine (PubChem CID 118434321) has the molecular formula C19H20ClF2NO6S2 and a molecular weight of 495.95 g/mol. Its IUPAC name is 3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfonylpyridine
PubChem CID118434321
Molecular FormulaC19H20ClF2NO6S2
Molecular Weight495.95 g/mol
Exact Mass495.04
IUPAC Name3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfonylpyridine
SMILESCC1(S(=O)(=O)c2cccc(OC(F)F)c2)CCOC(c2ncc(S(C)(=O)=O)cc2Cl)C1
InChIInChI=1S/C19H20ClF2NO6S2/c1-19(31(26,27)13-5-3-4-12(8-13)29-18(21)22)6-7-28-16(10-19)17-15(20)9-14(11-23-17)30(2,24)25/h3-5,8-9,11,16,18H,6-7,10H2,1-2H3
InChIKeyNXSSJEMSCVTWRM-UHFFFAOYSA-N
XLogP3.82
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.95
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfonylpyridine?
The IUPAC name of 3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfonylpyridine (CID 118434321) is 3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfonylpyridine.
What is the SMILES notation for 3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfonylpyridine?
The canonical SMILES for 3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfonylpyridine is CC1(S(=O)(=O)c2cccc(OC(F)F)c2)CCOC(c2ncc(S(C)(=O)=O)cc2Cl)C1.
What is the InChIKey of 3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfonylpyridine?
The InChIKey is NXSSJEMSCVTWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2NO6S2/c1-19(31(26,27)13-5-3-4-12(8-13)29-18(21)22)6-7-28-16(10-19)17-15(20)9-14(11-23-17)30(2,24)25/h3-5,8-9,11,16,18H,6-7,10H2,1-2H3.
What are the key properties of 3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfonylpyridine?
3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfonylpyridine has a molecular weight of 495.95 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyl-4-methyloxan-2-yl]-5-methylsulfonylpyridine is sourced from PubChem (CID 118434321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).