2,4-dichloro-5-methyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzenesulfonamide

C13H12Cl2F3N3O2S — CID 90588760

IUPAC2,4-dichloro-5-methyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCn2ccc(C(F)(F)F)n2)c(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2F3N3O2S/c1-8-6-11(10(15)7-9(8)14)24(22,23)19-3-5-21-4-2-12(20-21)13(16,17)18/h2,4,6-7,19H,3,5H2,1H3
InChIKeyCHAULHNYTKNDEB-UHFFFAOYSA-N
MW402.23 g/mol
LogP3.50
Rot. Bonds5

About 2,4-dichloro-5-methyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzenesulfonamide

2,4-dichloro-5-methyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzenesulfonamide (PubChem CID 90588760) has the molecular formula C13H12Cl2F3N3O2S and a molecular weight of 402.23 g/mol. Its IUPAC name is 2,4-dichloro-5-methyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-5-methyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzenesulfonamide
PubChem CID90588760
Molecular FormulaC13H12Cl2F3N3O2S
Molecular Weight402.23 g/mol
Exact Mass401.00
IUPAC Name2,4-dichloro-5-methyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCn2ccc(C(F)(F)F)n2)c(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2F3N3O2S/c1-8-6-11(10(15)7-9(8)14)24(22,23)19-3-5-21-4-2-12(20-21)13(16,17)18/h2,4,6-7,19H,3,5H2,1H3
InChIKeyCHAULHNYTKNDEB-UHFFFAOYSA-N
XLogP3.50
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-methyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzenesulfonamide?
The IUPAC name of 2,4-dichloro-5-methyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzenesulfonamide (CID 90588760) is 2,4-dichloro-5-methyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-5-methyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 2,4-dichloro-5-methyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzenesulfonamide is Cc1cc(S(=O)(=O)NCCn2ccc(C(F)(F)F)n2)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-methyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzenesulfonamide?
The InChIKey is CHAULHNYTKNDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2F3N3O2S/c1-8-6-11(10(15)7-9(8)14)24(22,23)19-3-5-21-4-2-12(20-21)13(16,17)18/h2,4,6-7,19H,3,5H2,1H3.
What are the key properties of 2,4-dichloro-5-methyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzenesulfonamide?
2,4-dichloro-5-methyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzenesulfonamide has a molecular weight of 402.23 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-methyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 90588760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).