4-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide

C22H20ClN3O4S2 — CID 127035772

IUPAC4-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C22H20ClN3O4S2/c1-31(27,28)19-10-4-15(5-11-19)21-14-22(16-2-6-17(23)7-3-16)26(25-21)18-8-12-20(13-9-18)32(24,29)30/h2-13,22H,14H2,1H3,(H2,24,29,30)
InChIKeyCRLDDGZPTMXLTR-UHFFFAOYSA-N
MW490.01 g/mol
LogP3.75
Rot. Bonds5

About 4-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide

4-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (PubChem CID 127035772) has the molecular formula C22H20ClN3O4S2 and a molecular weight of 490.01 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
PubChem CID127035772
Molecular FormulaC22H20ClN3O4S2
Molecular Weight490.01 g/mol
Exact Mass489.06
IUPAC Name4-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C22H20ClN3O4S2/c1-31(27,28)19-10-4-15(5-11-19)21-14-22(16-2-6-17(23)7-3-16)26(25-21)18-8-12-20(13-9-18)32(24,29)30/h2-13,22H,14H2,1H3,(H2,24,29,30)
InChIKeyCRLDDGZPTMXLTR-UHFFFAOYSA-N
XLogP3.75
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.01
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (CID 127035772) is 4-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is CS(=O)(=O)c1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The InChIKey is CRLDDGZPTMXLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4S2/c1-31(27,28)19-10-4-15(5-11-19)21-14-22(16-2-6-17(23)7-3-16)26(25-21)18-8-12-20(13-9-18)32(24,29)30/h2-13,22H,14H2,1H3,(H2,24,29,30).
What are the key properties of 4-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
4-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide has a molecular weight of 490.01 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 127035772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).