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

C19H17ClF3N3O3S — CID 1489331

IUPACN-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(N(Cc2c(C(F)(F)F)nn(C)c2Cl)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C19H17ClF3N3O3S/c1-25-18(20)16(17(24-25)19(21,22)23)12-26(13-8-10-14(29-2)11-9-13)30(27,28)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyOFSBFCPWCJCQJI-UHFFFAOYSA-N
MW459.88 g/mol
LogP4.50
Rot. Bonds6

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

N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(4-methoxyphenyl)benzenesulfonamide (PubChem CID 1489331) has the molecular formula C19H17ClF3N3O3S and a molecular weight of 459.88 g/mol. Its IUPAC name is N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(4-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(4-methoxyphenyl)benzenesulfonamide
PubChem CID1489331
Molecular FormulaC19H17ClF3N3O3S
Molecular Weight459.88 g/mol
Exact Mass459.06
IUPAC NameN-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(N(Cc2c(C(F)(F)F)nn(C)c2Cl)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C19H17ClF3N3O3S/c1-25-18(20)16(17(24-25)19(21,22)23)12-26(13-8-10-14(29-2)11-9-13)30(27,28)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyOFSBFCPWCJCQJI-UHFFFAOYSA-N
XLogP4.50
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.88
LogP ≤ 54.50
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)benzenesulfonamide?
The IUPAC name of N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(4-methoxyphenyl)benzenesulfonamide (CID 1489331) is N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(4-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(4-methoxyphenyl)benzenesulfonamide is COc1ccc(N(Cc2c(C(F)(F)F)nn(C)c2Cl)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(4-methoxyphenyl)benzenesulfonamide?
The InChIKey is OFSBFCPWCJCQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3O3S/c1-25-18(20)16(17(24-25)19(21,22)23)12-26(13-8-10-14(29-2)11-9-13)30(27,28)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3.
What are the key properties of N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(4-methoxyphenyl)benzenesulfonamide?
N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(4-methoxyphenyl)benzenesulfonamide has a molecular weight of 459.88 g/mol, XLogP of 4.50, 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)benzenesulfonamide is sourced from PubChem (CID 1489331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).