N-[5-[3,5-bis(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide

C25H18F6N4O3S — CID 23076077

IUPACN-[5-[3,5-bis(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ncc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2OCc2cccnc2)cc1
InChIInChI=1S/C25H18F6N4O3S/c1-15-4-6-20(7-5-15)39(36,37)35-22-23(38-14-16-3-2-8-32-12-16)34-21(13-33-22)17-9-18(24(26,27)28)11-19(10-17)25(29,30)31/h2-13H,14H2,1H3,(H,33,35)
InChIKeyYMGASRURNFYSSB-UHFFFAOYSA-N
MW568.50 g/mol
LogP6.26
Rot. Bonds7

About N-[5-[3,5-bis(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide

N-[5-[3,5-bis(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide (PubChem CID 23076077) has the molecular formula C25H18F6N4O3S and a molecular weight of 568.50 g/mol. Its IUPAC name is N-[5-[3,5-bis(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[3,5-bis(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide
PubChem CID23076077
Molecular FormulaC25H18F6N4O3S
Molecular Weight568.50 g/mol
Exact Mass568.10
IUPAC NameN-[5-[3,5-bis(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ncc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2OCc2cccnc2)cc1
InChIInChI=1S/C25H18F6N4O3S/c1-15-4-6-20(7-5-15)39(36,37)35-22-23(38-14-16-3-2-8-32-12-16)34-21(13-33-22)17-9-18(24(26,27)28)11-19(10-17)25(29,30)31/h2-13H,14H2,1H3,(H,33,35)
InChIKeyYMGASRURNFYSSB-UHFFFAOYSA-N
XLogP6.26
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.50
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3,5-bis(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[5-[3,5-bis(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide (CID 23076077) is N-[5-[3,5-bis(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-[3,5-bis(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5-[3,5-bis(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ncc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2OCc2cccnc2)cc1.
What is the InChIKey of N-[5-[3,5-bis(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is YMGASRURNFYSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6N4O3S/c1-15-4-6-20(7-5-15)39(36,37)35-22-23(38-14-16-3-2-8-32-12-16)34-21(13-33-22)17-9-18(24(26,27)28)11-19(10-17)25(29,30)31/h2-13H,14H2,1H3,(H,33,35).
What are the key properties of N-[5-[3,5-bis(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide?
N-[5-[3,5-bis(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 568.50 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3,5-bis(trifluoromethyl)phenyl]-3-(pyridin-3-ylmethoxy)pyrazin-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 23076077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).