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

C22H23N3O5S2 — CID 127038271

IUPAC4-[5-thiophen-2-yl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCOc1cc(C2CC(c3cccs3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIInChI=1S/C22H23N3O5S2/c1-28-19-11-14(12-20(29-2)22(19)30-3)18-13-17(21-5-4-10-31-21)24-25(18)15-6-8-16(9-7-15)32(23,26)27/h4-12,18H,13H2,1-3H3,(H2,23,26,27)
InChIKeySLMRXKYNFFZDRU-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.78
Rot. Bonds7

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

4-[5-thiophen-2-yl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (PubChem CID 127038271) has the molecular formula C22H23N3O5S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 4-[5-thiophen-2-yl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-thiophen-2-yl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
PubChem CID127038271
Molecular FormulaC22H23N3O5S2
Molecular Weight473.58 g/mol
Exact Mass473.11
IUPAC Name4-[5-thiophen-2-yl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESCOc1cc(C2CC(c3cccs3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIInChI=1S/C22H23N3O5S2/c1-28-19-11-14(12-20(29-2)22(19)30-3)18-13-17(21-5-4-10-31-21)24-25(18)15-6-8-16(9-7-15)32(23,26)27/h4-12,18H,13H2,1-3H3,(H2,23,26,27)
InChIKeySLMRXKYNFFZDRU-UHFFFAOYSA-N
XLogP3.78
TPSA103.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-thiophen-2-yl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[5-thiophen-2-yl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide (CID 127038271) is 4-[5-thiophen-2-yl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-thiophen-2-yl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-thiophen-2-yl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is COc1cc(C2CC(c3cccs3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC.
What is the InChIKey of 4-[5-thiophen-2-yl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The InChIKey is SLMRXKYNFFZDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S2/c1-28-19-11-14(12-20(29-2)22(19)30-3)18-13-17(21-5-4-10-31-21)24-25(18)15-6-8-16(9-7-15)32(23,26)27/h4-12,18H,13H2,1-3H3,(H2,23,26,27).
What are the key properties of 4-[5-thiophen-2-yl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
4-[5-thiophen-2-yl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide has a molecular weight of 473.58 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-thiophen-2-yl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 127038271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).