4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone

C25H26N2O5S2 — CID 27852627

IUPAC4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)-c3ccccc3CC4)CC2)cc1OC
InChIInChI=1S/C25H26N2O5S2/c1-31-21-10-9-19(16-22(21)32-2)34(29,30)27-13-11-26(12-14-27)25(28)23-15-18-8-7-17-5-3-4-6-20(17)24(18)33-23/h3-6,9-10,15-16H,7-8,11-14H2,1-2H3
InChIKeyAZLMVWYZZLZPLI-UHFFFAOYSA-N
MW498.63 g/mol
LogP3.68
Rot. Bonds5

About 4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone

4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 27852627) has the molecular formula C25H26N2O5S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID27852627
Molecular FormulaC25H26N2O5S2
Molecular Weight498.63 g/mol
Exact Mass498.13
IUPAC Name4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)-c3ccccc3CC4)CC2)cc1OC
InChIInChI=1S/C25H26N2O5S2/c1-31-21-10-9-19(16-22(21)32-2)34(29,30)27-13-11-26(12-14-27)25(28)23-15-18-8-7-17-5-3-4-6-20(17)24(18)33-23/h3-6,9-10,15-16H,7-8,11-14H2,1-2H3
InChIKeyAZLMVWYZZLZPLI-UHFFFAOYSA-N
XLogP3.68
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone with MolForge

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Related Compounds

(5-bromothiophen-2-yl)-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 27852671
(4-benzylsulfonylpiperazin-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
CID 27757222
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 2051875
[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-pyridin-2-ylmethanone
CID 9021288
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 43027644
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate
CID 2051856
[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 110646197
1-[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796516
(4-benzylpiperazin-4-ium-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
CID 7214642
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoate
CID 2051858
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid
CID 2051859
[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9021310

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of 4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone (CID 27852627) is 4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for 4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for 4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone is COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)-c3ccccc3CC4)CC2)cc1OC.
What is the InChIKey of 4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is AZLMVWYZZLZPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S2/c1-31-21-10-9-19(16-22(21)32-2)34(29,30)27-13-11-26(12-14-27)25(28)23-15-18-8-7-17-5-3-4-6-20(17)24(18)33-23/h3-6,9-10,15-16H,7-8,11-14H2,1-2H3.
What are the key properties of 4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone?
4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 498.63 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 27852627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).