N-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide

C22H16Cl2FN3O3S — CID 2742750

IUPACN-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide
SMILESCOc1ccc(-c2cc(NS(=O)(=O)c3cccc(F)c3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C22H16Cl2FN3O3S/c1-31-17-8-5-14(6-9-17)21-13-22(27-32(29,30)18-4-2-3-15(25)11-18)28(26-21)16-7-10-19(23)20(24)12-16/h2-13,27H,1H3
InChIKeyYTHGEZFXLQYESD-UHFFFAOYSA-N
MW492.36 g/mol
LogP5.79
Rot. Bonds6

About N-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide

N-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide (PubChem CID 2742750) has the molecular formula C22H16Cl2FN3O3S and a molecular weight of 492.36 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide
PubChem CID2742750
Molecular FormulaC22H16Cl2FN3O3S
Molecular Weight492.36 g/mol
Exact Mass491.03
IUPAC NameN-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide
SMILESCOc1ccc(-c2cc(NS(=O)(=O)c3cccc(F)c3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C22H16Cl2FN3O3S/c1-31-17-8-5-14(6-9-17)21-13-22(27-32(29,30)18-4-2-3-15(25)11-18)28(26-21)16-7-10-19(23)20(24)12-16/h2-13,27H,1H3
InChIKeyYTHGEZFXLQYESD-UHFFFAOYSA-N
XLogP5.79
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.36
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide (CID 2742750) is N-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide is COc1ccc(-c2cc(NS(=O)(=O)c3cccc(F)c3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1.
What is the InChIKey of N-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide?
The InChIKey is YTHGEZFXLQYESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FN3O3S/c1-31-17-8-5-14(6-9-17)21-13-22(27-32(29,30)18-4-2-3-15(25)11-18)28(26-21)16-7-10-19(23)20(24)12-16/h2-13,27H,1H3.
What are the key properties of N-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide?
N-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide has a molecular weight of 492.36 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 2742750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).