4-methyl-N-[3-(pyridin-3-ylmethoxy)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzenesulfonamide

C24H19F3N4O3S — CID 23075857

IUPAC4-methyl-N-[3-(pyridin-3-ylmethoxy)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ncc(-c3ccc(C(F)(F)F)cc3)nc2OCc2cccnc2)cc1
InChIInChI=1S/C24H19F3N4O3S/c1-16-4-10-20(11-5-16)35(32,33)31-22-23(34-15-17-3-2-12-28-13-17)30-21(14-29-22)18-6-8-19(9-7-18)24(25,26)27/h2-14H,15H2,1H3,(H,29,31)
InChIKeyKKBCWPDUYPKKCC-UHFFFAOYSA-N
MW500.50 g/mol
LogP5.25
Rot. Bonds7

About 4-methyl-N-[3-(pyridin-3-ylmethoxy)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzenesulfonamide

4-methyl-N-[3-(pyridin-3-ylmethoxy)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzenesulfonamide (PubChem CID 23075857) has the molecular formula C24H19F3N4O3S and a molecular weight of 500.50 g/mol. Its IUPAC name is 4-methyl-N-[3-(pyridin-3-ylmethoxy)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[3-(pyridin-3-ylmethoxy)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzenesulfonamide
PubChem CID23075857
Molecular FormulaC24H19F3N4O3S
Molecular Weight500.50 g/mol
Exact Mass500.11
IUPAC Name4-methyl-N-[3-(pyridin-3-ylmethoxy)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ncc(-c3ccc(C(F)(F)F)cc3)nc2OCc2cccnc2)cc1
InChIInChI=1S/C24H19F3N4O3S/c1-16-4-10-20(11-5-16)35(32,33)31-22-23(34-15-17-3-2-12-28-13-17)30-21(14-29-22)18-6-8-19(9-7-18)24(25,26)27/h2-14H,15H2,1H3,(H,29,31)
InChIKeyKKBCWPDUYPKKCC-UHFFFAOYSA-N
XLogP5.25
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.50
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(pyridin-3-ylmethoxy)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[3-(pyridin-3-ylmethoxy)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzenesulfonamide (CID 23075857) is 4-methyl-N-[3-(pyridin-3-ylmethoxy)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[3-(pyridin-3-ylmethoxy)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[3-(pyridin-3-ylmethoxy)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ncc(-c3ccc(C(F)(F)F)cc3)nc2OCc2cccnc2)cc1.
What is the InChIKey of 4-methyl-N-[3-(pyridin-3-ylmethoxy)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzenesulfonamide?
The InChIKey is KKBCWPDUYPKKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O3S/c1-16-4-10-20(11-5-16)35(32,33)31-22-23(34-15-17-3-2-12-28-13-17)30-21(14-29-22)18-6-8-19(9-7-18)24(25,26)27/h2-14H,15H2,1H3,(H,29,31).
What are the key properties of 4-methyl-N-[3-(pyridin-3-ylmethoxy)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzenesulfonamide?
4-methyl-N-[3-(pyridin-3-ylmethoxy)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzenesulfonamide has a molecular weight of 500.50 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(pyridin-3-ylmethoxy)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzenesulfonamide is sourced from PubChem (CID 23075857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).