N-[5-(4-chlorophenyl)-3-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide

C22H17ClFN3O3S — CID 67580098

IUPACN-[5-(4-chlorophenyl)-3-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide
SMILESCOc1cc(F)ccc1-c1cc(-c2ccc(Cl)cc2)n(NS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C22H17ClFN3O3S/c1-30-22-13-17(24)11-12-19(22)20-14-21(15-7-9-16(23)10-8-15)27(25-20)26-31(28,29)18-5-3-2-4-6-18/h2-14,26H,1H3
InChIKeyVMXKGNDHRLRLEI-UHFFFAOYSA-N
MW457.91 g/mol
LogP4.95
Rot. Bonds6

About N-[5-(4-chlorophenyl)-3-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide

N-[5-(4-chlorophenyl)-3-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 67580098) has the molecular formula C22H17ClFN3O3S and a molecular weight of 457.91 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-3-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-3-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID67580098
Molecular FormulaC22H17ClFN3O3S
Molecular Weight457.91 g/mol
Exact Mass457.07
IUPAC NameN-[5-(4-chlorophenyl)-3-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide
SMILESCOc1cc(F)ccc1-c1cc(-c2ccc(Cl)cc2)n(NS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C22H17ClFN3O3S/c1-30-22-13-17(24)11-12-19(22)20-14-21(15-7-9-16(23)10-8-15)27(25-20)26-31(28,29)18-5-3-2-4-6-18/h2-14,26H,1H3
InChIKeyVMXKGNDHRLRLEI-UHFFFAOYSA-N
XLogP4.95
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-3-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of N-[5-(4-chlorophenyl)-3-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide (CID 67580098) is N-[5-(4-chlorophenyl)-3-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-3-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-3-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide is COc1cc(F)ccc1-c1cc(-c2ccc(Cl)cc2)n(NS(=O)(=O)c2ccccc2)n1.
What is the InChIKey of N-[5-(4-chlorophenyl)-3-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is VMXKGNDHRLRLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O3S/c1-30-22-13-17(24)11-12-19(22)20-14-21(15-7-9-16(23)10-8-15)27(25-20)26-31(28,29)18-5-3-2-4-6-18/h2-14,26H,1H3.
What are the key properties of N-[5-(4-chlorophenyl)-3-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide?
N-[5-(4-chlorophenyl)-3-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 457.91 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-3-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 67580098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).