4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide

C16H11ClF3N3O2S — CID 19355208

IUPAC4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H11ClF3N3O2S/c17-11-5-1-9(2-6-11)13-14(22-23-15(13)16(18,19)20)10-3-7-12(8-4-10)26(21,24)25/h1-8H,(H,22,23)(H2,21,24,25)
InChIKeyQLHMPKKBYKSSRE-UHFFFAOYSA-N
MW401.80 g/mol
LogP4.06
Rot. Bonds3

About 4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide

4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide (PubChem CID 19355208) has the molecular formula C16H11ClF3N3O2S and a molecular weight of 401.80 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
PubChem CID19355208
Molecular FormulaC16H11ClF3N3O2S
Molecular Weight401.80 g/mol
Exact Mass401.02
IUPAC Name4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H11ClF3N3O2S/c17-11-5-1-9(2-6-11)13-14(22-23-15(13)16(18,19)20)10-3-7-12(8-4-10)26(21,24)25/h1-8H,(H,22,23)(H2,21,24,25)
InChIKeyQLHMPKKBYKSSRE-UHFFFAOYSA-N
XLogP4.06
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.80
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide (CID 19355208) is 4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide?
The InChIKey is QLHMPKKBYKSSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O2S/c17-11-5-1-9(2-6-11)13-14(22-23-15(13)16(18,19)20)10-3-7-12(8-4-10)26(21,24)25/h1-8H,(H,22,23)(H2,21,24,25).
What are the key properties of 4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide?
4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide has a molecular weight of 401.80 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 19355208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).