(4-benzylsulfonylpiperazin-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone

C24H24N2O3S2 — CID 27757222

IUPAC(4-benzylsulfonylpiperazin-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
SMILESO=C(c1cc2c(s1)-c1ccccc1CC2)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C24H24N2O3S2/c27-24(22-16-20-11-10-19-8-4-5-9-21(19)23(20)30-22)25-12-14-26(15-13-25)31(28,29)17-18-6-2-1-3-7-18/h1-9,16H,10-15,17H2
InChIKeyNEVLEYCHXZQBID-UHFFFAOYSA-N
MW452.60 g/mol
LogP3.80
Rot. Bonds4

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

(4-benzylsulfonylpiperazin-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone (PubChem CID 27757222) has the molecular formula C24H24N2O3S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is (4-benzylsulfonylpiperazin-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone.

Molecular Properties

Compound Name(4-benzylsulfonylpiperazin-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
PubChem CID27757222
Molecular FormulaC24H24N2O3S2
Molecular Weight452.60 g/mol
Exact Mass452.12
IUPAC Name(4-benzylsulfonylpiperazin-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
SMILESO=C(c1cc2c(s1)-c1ccccc1CC2)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C24H24N2O3S2/c27-24(22-16-20-11-10-19-8-4-5-9-21(19)23(20)30-22)25-12-14-26(15-13-25)31(28,29)17-18-6-2-1-3-7-18/h1-9,16H,10-15,17H2
InChIKeyNEVLEYCHXZQBID-UHFFFAOYSA-N
XLogP3.80
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-benzylpiperazin-4-ium-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
CID 7214642
4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 27852627
1,4-diazepan-1-yl(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
CID 119415545
4,5-dihydrobenzo[g][1]benzothiol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 34452106
4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119561069
[4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51144850
(4-benzylsulfonylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 51151956
4,5-dihydrobenzo[g][1]benzothiol-2-yl-(2,6-dimethylmorpholin-4-yl)methanone
CID 24559354
[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
CID 78832003
(2-aminophenyl)-(4-benzylsulfonylpiperazin-1-yl)methanone;hydrochloride
CID 119943877
5-(4-benzylsulfonylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684796
4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 2826309

Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone?
The IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone (CID 27757222) is (4-benzylsulfonylpiperazin-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone.
What is the SMILES notation for (4-benzylsulfonylpiperazin-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone?
The canonical SMILES for (4-benzylsulfonylpiperazin-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone is O=C(c1cc2c(s1)-c1ccccc1CC2)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylsulfonylpiperazin-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone?
The InChIKey is NEVLEYCHXZQBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S2/c27-24(22-16-20-11-10-19-8-4-5-9-21(19)23(20)30-22)25-12-14-26(15-13-25)31(28,29)17-18-6-2-1-3-7-18/h1-9,16H,10-15,17H2.
What are the key properties of (4-benzylsulfonylpiperazin-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone?
(4-benzylsulfonylpiperazin-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone has a molecular weight of 452.60 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfonylpiperazin-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone is sourced from PubChem (CID 27757222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).