N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide

C20H23N3O5S2 — CID 17375192

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=S)Nc3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C20H23N3O5S2/c1-26-16-3-5-17(6-4-16)30(24,25)23-10-8-22(9-11-23)20(29)21-15-2-7-18-19(14-15)28-13-12-27-18/h2-7,14H,8-13H2,1H3,(H,21,29)
InChIKeyGHFXPPCLXCMPSL-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.17
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 17375192) has the molecular formula C20H23N3O5S2 and a molecular weight of 449.55 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID17375192
Molecular FormulaC20H23N3O5S2
Molecular Weight449.55 g/mol
Exact Mass449.11
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=S)Nc3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C20H23N3O5S2/c1-26-16-3-5-17(6-4-16)30(24,25)23-10-8-22(9-11-23)20(29)21-15-2-7-18-19(14-15)28-13-12-27-18/h2-7,14H,8-13H2,1H3,(H,21,29)
InChIKeyGHFXPPCLXCMPSL-UHFFFAOYSA-N
XLogP2.17
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide 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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine-1-carbothioamide
CID 17375172
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1075592
N-(4-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659962
4-(3-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 8681189
N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 17375162
4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carbothioamide
CID 3695781
N-(4-methoxyphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 6470039
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 4852739
1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 7601287
N-[2-(4-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 17375609
4-(1,3-benzodioxol-5-ylamino)-N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 5302085
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 8688875

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide (CID 17375192) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide is COc1ccc(S(=O)(=O)N2CCN(C(=S)Nc3ccc4c(c3)OCCO4)CC2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is GHFXPPCLXCMPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S2/c1-26-16-3-5-17(6-4-16)30(24,25)23-10-8-22(9-11-23)20(29)21-15-2-7-18-19(14-15)28-13-12-27-18/h2-7,14H,8-13H2,1H3,(H,21,29).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 449.55 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 17375192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).