1-methyl-2-oxo-4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]quinoline-6-sulfonamide

C21H14F6N4O3S — CID 21015298

IUPAC1-methyl-2-oxo-4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]quinoline-6-sulfonamide
SMILESCn1c(=O)cc(C(F)(F)F)c2cc(S(=O)(=O)Nc3ccc(-n4ccc(C(F)(F)F)n4)cc3)ccc21
InChIInChI=1S/C21H14F6N4O3S/c1-30-17-7-6-14(10-15(17)16(11-19(30)32)20(22,23)24)35(33,34)29-12-2-4-13(5-3-12)31-9-8-18(28-31)21(25,26)27/h2-11,29H,1H3
InChIKeyDBCMSHAXEGFJJC-UHFFFAOYSA-N
MW516.42 g/mol
LogP4.56
Rot. Bonds4

About 1-methyl-2-oxo-4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]quinoline-6-sulfonamide

1-methyl-2-oxo-4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]quinoline-6-sulfonamide (PubChem CID 21015298) has the molecular formula C21H14F6N4O3S and a molecular weight of 516.42 g/mol. Its IUPAC name is 1-methyl-2-oxo-4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]quinoline-6-sulfonamide.

Molecular Properties

Compound Name1-methyl-2-oxo-4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]quinoline-6-sulfonamide
PubChem CID21015298
Molecular FormulaC21H14F6N4O3S
Molecular Weight516.42 g/mol
Exact Mass516.07
IUPAC Name1-methyl-2-oxo-4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]quinoline-6-sulfonamide
SMILESCn1c(=O)cc(C(F)(F)F)c2cc(S(=O)(=O)Nc3ccc(-n4ccc(C(F)(F)F)n4)cc3)ccc21
InChIInChI=1S/C21H14F6N4O3S/c1-30-17-7-6-14(10-15(17)16(11-19(30)32)20(22,23)24)35(33,34)29-12-2-4-13(5-3-12)31-9-8-18(28-31)21(25,26)27/h2-11,29H,1H3
InChIKeyDBCMSHAXEGFJJC-UHFFFAOYSA-N
XLogP4.56
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-oxo-4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]quinoline-6-sulfonamide?
The IUPAC name of 1-methyl-2-oxo-4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]quinoline-6-sulfonamide (CID 21015298) is 1-methyl-2-oxo-4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]quinoline-6-sulfonamide.
What is the SMILES notation for 1-methyl-2-oxo-4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]quinoline-6-sulfonamide?
The canonical SMILES for 1-methyl-2-oxo-4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]quinoline-6-sulfonamide is Cn1c(=O)cc(C(F)(F)F)c2cc(S(=O)(=O)Nc3ccc(-n4ccc(C(F)(F)F)n4)cc3)ccc21.
What is the InChIKey of 1-methyl-2-oxo-4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]quinoline-6-sulfonamide?
The InChIKey is DBCMSHAXEGFJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N4O3S/c1-30-17-7-6-14(10-15(17)16(11-19(30)32)20(22,23)24)35(33,34)29-12-2-4-13(5-3-12)31-9-8-18(28-31)21(25,26)27/h2-11,29H,1H3.
What are the key properties of 1-methyl-2-oxo-4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]quinoline-6-sulfonamide?
1-methyl-2-oxo-4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]quinoline-6-sulfonamide has a molecular weight of 516.42 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-oxo-4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]quinoline-6-sulfonamide is sourced from PubChem (CID 21015298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).