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

C22H20ClN3O3S — CID 42628051

IUPAC4-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCOc1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C22H20ClN3O3S/c1-29-19-10-4-16(5-11-19)22-14-21(15-2-6-17(23)7-3-15)25-26(22)18-8-12-20(13-9-18)30(24,27)28/h2-13,22H,14H2,1H3,(H2,24,27,28)
InChIKeyQRIHFWVYVVPTKX-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.35
Rot. Bonds5

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

4-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (PubChem CID 42628051) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
PubChem CID42628051
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name4-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCOc1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C22H20ClN3O3S/c1-29-19-10-4-16(5-11-19)22-14-21(15-2-6-17(23)7-3-15)25-26(22)18-8-12-20(13-9-18)30(24,27)28/h2-13,22H,14H2,1H3,(H2,24,27,28)
InChIKeyQRIHFWVYVVPTKX-UHFFFAOYSA-N
XLogP4.35
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.35
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-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (CID 42628051) is 4-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The InChIKey is QRIHFWVYVVPTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-29-19-10-4-16(5-11-19)22-14-21(15-2-6-17(23)7-3-15)25-26(22)18-8-12-20(13-9-18)30(24,27)28/h2-13,22H,14H2,1H3,(H2,24,27,28).
What are the key properties of 4-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
4-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide has a molecular weight of 441.94 g/mol, XLogP of 4.35, 5 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-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 42628051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).