4-[4-(2,4-dichlorophenyl)-3-(difluoromethyl)-1-phenylpyrazol-5-yl]benzenesulfonamide

C22H15Cl2F2N3O2S — CID 19041342

IUPAC4-[4-(2,4-dichlorophenyl)-3-(difluoromethyl)-1-phenylpyrazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2c(-c3ccc(Cl)cc3Cl)c(C(F)F)nn2-c2ccccc2)cc1
InChIInChI=1S/C22H15Cl2F2N3O2S/c23-14-8-11-17(18(24)12-14)19-20(22(25)26)28-29(15-4-2-1-3-5-15)21(19)13-6-9-16(10-7-13)32(27,30)31/h1-12,22H,(H2,27,30,31)
InChIKeyQWBBGHGSMSNUIL-UHFFFAOYSA-N
MW494.35 g/mol
LogP6.10
Rot. Bonds5

About 4-[4-(2,4-dichlorophenyl)-3-(difluoromethyl)-1-phenylpyrazol-5-yl]benzenesulfonamide

4-[4-(2,4-dichlorophenyl)-3-(difluoromethyl)-1-phenylpyrazol-5-yl]benzenesulfonamide (PubChem CID 19041342) has the molecular formula C22H15Cl2F2N3O2S and a molecular weight of 494.35 g/mol. Its IUPAC name is 4-[4-(2,4-dichlorophenyl)-3-(difluoromethyl)-1-phenylpyrazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(2,4-dichlorophenyl)-3-(difluoromethyl)-1-phenylpyrazol-5-yl]benzenesulfonamide
PubChem CID19041342
Molecular FormulaC22H15Cl2F2N3O2S
Molecular Weight494.35 g/mol
Exact Mass493.02
IUPAC Name4-[4-(2,4-dichlorophenyl)-3-(difluoromethyl)-1-phenylpyrazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2c(-c3ccc(Cl)cc3Cl)c(C(F)F)nn2-c2ccccc2)cc1
InChIInChI=1S/C22H15Cl2F2N3O2S/c23-14-8-11-17(18(24)12-14)19-20(22(25)26)28-29(15-4-2-1-3-5-15)21(19)13-6-9-16(10-7-13)32(27,30)31/h1-12,22H,(H2,27,30,31)
InChIKeyQWBBGHGSMSNUIL-UHFFFAOYSA-N
XLogP6.10
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.35
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dichlorophenyl)-3-(difluoromethyl)-1-phenylpyrazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(2,4-dichlorophenyl)-3-(difluoromethyl)-1-phenylpyrazol-5-yl]benzenesulfonamide (CID 19041342) is 4-[4-(2,4-dichlorophenyl)-3-(difluoromethyl)-1-phenylpyrazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(2,4-dichlorophenyl)-3-(difluoromethyl)-1-phenylpyrazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(2,4-dichlorophenyl)-3-(difluoromethyl)-1-phenylpyrazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2c(-c3ccc(Cl)cc3Cl)c(C(F)F)nn2-c2ccccc2)cc1.
What is the InChIKey of 4-[4-(2,4-dichlorophenyl)-3-(difluoromethyl)-1-phenylpyrazol-5-yl]benzenesulfonamide?
The InChIKey is QWBBGHGSMSNUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F2N3O2S/c23-14-8-11-17(18(24)12-14)19-20(22(25)26)28-29(15-4-2-1-3-5-15)21(19)13-6-9-16(10-7-13)32(27,30)31/h1-12,22H,(H2,27,30,31).
What are the key properties of 4-[4-(2,4-dichlorophenyl)-3-(difluoromethyl)-1-phenylpyrazol-5-yl]benzenesulfonamide?
4-[4-(2,4-dichlorophenyl)-3-(difluoromethyl)-1-phenylpyrazol-5-yl]benzenesulfonamide has a molecular weight of 494.35 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dichlorophenyl)-3-(difluoromethyl)-1-phenylpyrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 19041342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).