4-[3-(difluoromethyl)-1,4-bis(4-hydroxyphenyl)pyrazol-5-yl]benzenesulfonamide

C22H17F2N3O4S — CID 19041425

IUPAC4-[3-(difluoromethyl)-1,4-bis(4-hydroxyphenyl)pyrazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2c(-c3ccc(O)cc3)c(C(F)F)nn2-c2ccc(O)cc2)cc1
InChIInChI=1S/C22H17F2N3O4S/c23-22(24)20-19(13-1-7-16(28)8-2-13)21(14-3-11-18(12-4-14)32(25,30)31)27(26-20)15-5-9-17(29)10-6-15/h1-12,22,28-29H,(H2,25,30,31)
InChIKeyVWOUYMAUCPBIID-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.20
Rot. Bonds5

About 4-[3-(difluoromethyl)-1,4-bis(4-hydroxyphenyl)pyrazol-5-yl]benzenesulfonamide

4-[3-(difluoromethyl)-1,4-bis(4-hydroxyphenyl)pyrazol-5-yl]benzenesulfonamide (PubChem CID 19041425) has the molecular formula C22H17F2N3O4S and a molecular weight of 457.46 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)-1,4-bis(4-hydroxyphenyl)pyrazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(difluoromethyl)-1,4-bis(4-hydroxyphenyl)pyrazol-5-yl]benzenesulfonamide
PubChem CID19041425
Molecular FormulaC22H17F2N3O4S
Molecular Weight457.46 g/mol
Exact Mass457.09
IUPAC Name4-[3-(difluoromethyl)-1,4-bis(4-hydroxyphenyl)pyrazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2c(-c3ccc(O)cc3)c(C(F)F)nn2-c2ccc(O)cc2)cc1
InChIInChI=1S/C22H17F2N3O4S/c23-22(24)20-19(13-1-7-16(28)8-2-13)21(14-3-11-18(12-4-14)32(25,30)31)27(26-20)15-5-9-17(29)10-6-15/h1-12,22,28-29H,(H2,25,30,31)
InChIKeyVWOUYMAUCPBIID-UHFFFAOYSA-N
XLogP4.20
TPSA118.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)-1,4-bis(4-hydroxyphenyl)pyrazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(difluoromethyl)-1,4-bis(4-hydroxyphenyl)pyrazol-5-yl]benzenesulfonamide (CID 19041425) is 4-[3-(difluoromethyl)-1,4-bis(4-hydroxyphenyl)pyrazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(difluoromethyl)-1,4-bis(4-hydroxyphenyl)pyrazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(difluoromethyl)-1,4-bis(4-hydroxyphenyl)pyrazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2c(-c3ccc(O)cc3)c(C(F)F)nn2-c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[3-(difluoromethyl)-1,4-bis(4-hydroxyphenyl)pyrazol-5-yl]benzenesulfonamide?
The InChIKey is VWOUYMAUCPBIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O4S/c23-22(24)20-19(13-1-7-16(28)8-2-13)21(14-3-11-18(12-4-14)32(25,30)31)27(26-20)15-5-9-17(29)10-6-15/h1-12,22,28-29H,(H2,25,30,31).
What are the key properties of 4-[3-(difluoromethyl)-1,4-bis(4-hydroxyphenyl)pyrazol-5-yl]benzenesulfonamide?
4-[3-(difluoromethyl)-1,4-bis(4-hydroxyphenyl)pyrazol-5-yl]benzenesulfonamide has a molecular weight of 457.46 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)-1,4-bis(4-hydroxyphenyl)pyrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 19041425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).