N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide

C20H19ClF3N3O3S — CID 1489332

IUPACN-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
SMILESCOc1ccc(N(Cc2c(C(F)(F)F)nn(C)c2Cl)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H19ClF3N3O3S/c1-13-4-10-16(11-5-13)31(28,29)27(14-6-8-15(30-3)9-7-14)12-17-18(20(22,23)24)25-26(2)19(17)21/h4-11H,12H2,1-3H3
InChIKeyPTRQSLKDEWAXJO-UHFFFAOYSA-N
MW473.90 g/mol
LogP4.80
Rot. Bonds6

About N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide

N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide (PubChem CID 1489332) has the molecular formula C20H19ClF3N3O3S and a molecular weight of 473.90 g/mol. Its IUPAC name is N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
PubChem CID1489332
Molecular FormulaC20H19ClF3N3O3S
Molecular Weight473.90 g/mol
Exact Mass473.08
IUPAC NameN-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
SMILESCOc1ccc(N(Cc2c(C(F)(F)F)nn(C)c2Cl)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H19ClF3N3O3S/c1-13-4-10-16(11-5-13)31(28,29)27(14-6-8-15(30-3)9-7-14)12-17-18(20(22,23)24)25-26(2)19(17)21/h4-11H,12H2,1-3H3
InChIKeyPTRQSLKDEWAXJO-UHFFFAOYSA-N
XLogP4.80
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.90
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide (CID 1489332) is N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide is COc1ccc(N(Cc2c(C(F)(F)F)nn(C)c2Cl)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide?
The InChIKey is PTRQSLKDEWAXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O3S/c1-13-4-10-16(11-5-13)31(28,29)27(14-6-8-15(30-3)9-7-14)12-17-18(20(22,23)24)25-26(2)19(17)21/h4-11H,12H2,1-3H3.
What are the key properties of N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide?
N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide has a molecular weight of 473.90 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 1489332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).