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

C23H20ClN3O3S — CID 171354287

IUPAC4-[5-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-1-yl]benzenesulfonamide
SMILESCCOc1ccc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C23H20ClN3O3S/c1-2-30-20-11-5-16(6-12-20)22-15-23(17-3-7-18(24)8-4-17)27(26-22)19-9-13-21(14-10-19)31(25,28)29/h3-15H,2H2,1H3,(H2,25,28,29)
InChIKeyPDVSKCTUJCNNRI-UHFFFAOYSA-N
MW453.95 g/mol
LogP4.91
Rot. Bonds6

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

4-[5-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 171354287) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID171354287
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC Name4-[5-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-1-yl]benzenesulfonamide
SMILESCCOc1ccc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C23H20ClN3O3S/c1-2-30-20-11-5-16(6-12-20)22-15-23(17-3-7-18(24)8-4-17)27(26-22)19-9-13-21(14-10-19)31(25,28)29/h3-15H,2H2,1H3,(H2,25,28,29)
InChIKeyPDVSKCTUJCNNRI-UHFFFAOYSA-N
XLogP4.91
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-1-yl]benzenesulfonamide (CID 171354287) is 4-[5-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-1-yl]benzenesulfonamide is CCOc1ccc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is PDVSKCTUJCNNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-2-30-20-11-5-16(6-12-20)22-15-23(17-3-7-18(24)8-4-17)27(26-22)19-9-13-21(14-10-19)31(25,28)29/h3-15H,2H2,1H3,(H2,25,28,29).
What are the key properties of 4-[5-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 453.95 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 171354287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).