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

C24H24ClN3O5S — CID 126842556

IUPAC4-[5-(4-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCOc1cc(C2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIInChI=1S/C24H24ClN3O5S/c1-31-22-12-16(13-23(32-2)24(22)33-3)21-14-20(15-4-6-17(25)7-5-15)27-28(21)18-8-10-19(11-9-18)34(26,29)30/h4-13,21H,14H2,1-3H3,(H2,26,29,30)
InChIKeyYLPUZAVOIIKMGY-UHFFFAOYSA-N
MW501.99 g/mol
LogP4.37
Rot. Bonds7

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

4-[5-(4-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (PubChem CID 126842556) has the molecular formula C24H24ClN3O5S and a molecular weight of 501.99 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
PubChem CID126842556
Molecular FormulaC24H24ClN3O5S
Molecular Weight501.99 g/mol
Exact Mass501.11
IUPAC Name4-[5-(4-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCOc1cc(C2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIInChI=1S/C24H24ClN3O5S/c1-31-22-12-16(13-23(32-2)24(22)33-3)21-14-20(15-4-6-17(25)7-5-15)27-28(21)18-8-10-19(11-9-18)34(26,29)30/h4-13,21H,14H2,1-3H3,(H2,26,29,30)
InChIKeyYLPUZAVOIIKMGY-UHFFFAOYSA-N
XLogP4.37
TPSA103.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.99
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (CID 126842556) is 4-[5-(4-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is COc1cc(C2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC.
What is the InChIKey of 4-[5-(4-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The InChIKey is YLPUZAVOIIKMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O5S/c1-31-22-12-16(13-23(32-2)24(22)33-3)21-14-20(15-4-6-17(25)7-5-15)27-28(21)18-8-10-19(11-9-18)34(26,29)30/h4-13,21H,14H2,1-3H3,(H2,26,29,30).
What are the key properties of 4-[5-(4-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
4-[5-(4-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide has a molecular weight of 501.99 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 126842556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).