2,6-dichloro-N-[[6-ethyl-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]carbamoyl]benzamide

C21H15Cl2F3N4O2S — CID 21313198

IUPAC2,6-dichloro-N-[[6-ethyl-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]carbamoyl]benzamide
SMILESCCc1nc(NC(=O)NC(=O)c2c(Cl)cccc2Cl)cnc1Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15Cl2F3N4O2S/c1-2-15-19(33-12-8-6-11(7-9-12)21(24,25)26)27-10-16(28-15)29-20(32)30-18(31)17-13(22)4-3-5-14(17)23/h3-10H,2H2,1H3,(H2,28,29,30,31,32)
InChIKeyIZPAAEVCFWTRNT-UHFFFAOYSA-N
MW515.34 g/mol
LogP6.48
Rot. Bonds5

About 2,6-dichloro-N-[[6-ethyl-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]carbamoyl]benzamide

2,6-dichloro-N-[[6-ethyl-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]carbamoyl]benzamide (PubChem CID 21313198) has the molecular formula C21H15Cl2F3N4O2S and a molecular weight of 515.34 g/mol. Its IUPAC name is 2,6-dichloro-N-[[6-ethyl-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]carbamoyl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[[6-ethyl-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]carbamoyl]benzamide
PubChem CID21313198
Molecular FormulaC21H15Cl2F3N4O2S
Molecular Weight515.34 g/mol
Exact Mass514.02
IUPAC Name2,6-dichloro-N-[[6-ethyl-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]carbamoyl]benzamide
SMILESCCc1nc(NC(=O)NC(=O)c2c(Cl)cccc2Cl)cnc1Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15Cl2F3N4O2S/c1-2-15-19(33-12-8-6-11(7-9-12)21(24,25)26)27-10-16(28-15)29-20(32)30-18(31)17-13(22)4-3-5-14(17)23/h3-10H,2H2,1H3,(H2,28,29,30,31,32)
InChIKeyIZPAAEVCFWTRNT-UHFFFAOYSA-N
XLogP6.48
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.34
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[[6-ethyl-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]carbamoyl]benzamide?
The IUPAC name of 2,6-dichloro-N-[[6-ethyl-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]carbamoyl]benzamide (CID 21313198) is 2,6-dichloro-N-[[6-ethyl-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]carbamoyl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[[6-ethyl-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]carbamoyl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[[6-ethyl-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]carbamoyl]benzamide is CCc1nc(NC(=O)NC(=O)c2c(Cl)cccc2Cl)cnc1Sc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,6-dichloro-N-[[6-ethyl-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]carbamoyl]benzamide?
The InChIKey is IZPAAEVCFWTRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F3N4O2S/c1-2-15-19(33-12-8-6-11(7-9-12)21(24,25)26)27-10-16(28-15)29-20(32)30-18(31)17-13(22)4-3-5-14(17)23/h3-10H,2H2,1H3,(H2,28,29,30,31,32).
What are the key properties of 2,6-dichloro-N-[[6-ethyl-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]carbamoyl]benzamide?
2,6-dichloro-N-[[6-ethyl-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]carbamoyl]benzamide has a molecular weight of 515.34 g/mol, XLogP of 6.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[[6-ethyl-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]carbamoyl]benzamide is sourced from PubChem (CID 21313198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).