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

C24H25N3O6S2 — CID 127035965

IUPAC4-[3-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCOc1ccc(C2CC(c3ccc(S(C)(=O)=O)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIInChI=1S/C24H25N3O6S2/c1-32-23-13-6-17(14-24(23)33-2)22-15-21(16-4-9-19(10-5-16)34(3,28)29)26-27(22)18-7-11-20(12-8-18)35(25,30)31/h4-14,22H,15H2,1-3H3,(H2,25,30,31)
InChIKeySOTJQPUQQBYVMB-UHFFFAOYSA-N
MW515.61 g/mol
LogP3.11
Rot. Bonds7

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

4-[3-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (PubChem CID 127035965) has the molecular formula C24H25N3O6S2 and a molecular weight of 515.61 g/mol. Its IUPAC name is 4-[3-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
PubChem CID127035965
Molecular FormulaC24H25N3O6S2
Molecular Weight515.61 g/mol
Exact Mass515.12
IUPAC Name4-[3-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCOc1ccc(C2CC(c3ccc(S(C)(=O)=O)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIInChI=1S/C24H25N3O6S2/c1-32-23-13-6-17(14-24(23)33-2)22-15-21(16-4-9-19(10-5-16)34(3,28)29)26-27(22)18-7-11-20(12-8-18)35(25,30)31/h4-14,22H,15H2,1-3H3,(H2,25,30,31)
InChIKeySOTJQPUQQBYVMB-UHFFFAOYSA-N
XLogP3.11
TPSA128.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (CID 127035965) is 4-[3-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is COc1ccc(C2CC(c3ccc(S(C)(=O)=O)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC.
What is the InChIKey of 4-[3-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The InChIKey is SOTJQPUQQBYVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6S2/c1-32-23-13-6-17(14-24(23)33-2)22-15-21(16-4-9-19(10-5-16)34(3,28)29)26-27(22)18-7-11-20(12-8-18)35(25,30)31/h4-14,22H,15H2,1-3H3,(H2,25,30,31).
What are the key properties of 4-[3-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
4-[3-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide has a molecular weight of 515.61 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethoxyphenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 127035965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).