N'-methylsulfonyl-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide

C14H14N2O3S2 — CID 3683314

IUPACN'-methylsulfonyl-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
SMILESCS(=O)(=O)NNC(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C14H14N2O3S2/c1-21(18,19)16-15-14(17)12-8-10-7-6-9-4-2-3-5-11(9)13(10)20-12/h2-5,8,16H,6-7H2,1H3,(H,15,17)
InChIKeyXKGRLWMUQFSLKQ-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.71
Rot. Bonds3

About N'-methylsulfonyl-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide

N'-methylsulfonyl-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide (PubChem CID 3683314) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is N'-methylsulfonyl-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide.

Molecular Properties

Compound NameN'-methylsulfonyl-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
PubChem CID3683314
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC NameN'-methylsulfonyl-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
SMILESCS(=O)(=O)NNC(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C14H14N2O3S2/c1-21(18,19)16-15-14(17)12-8-10-7-6-9-4-2-3-5-11(9)13(10)20-12/h2-5,8,16H,6-7H2,1H3,(H,15,17)
InChIKeyXKGRLWMUQFSLKQ-UHFFFAOYSA-N
XLogP1.71
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-methylsulfonyl-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-methylsulfonyl-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide?
The IUPAC name of N'-methylsulfonyl-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide (CID 3683314) is N'-methylsulfonyl-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide.
What is the SMILES notation for N'-methylsulfonyl-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide?
The canonical SMILES for N'-methylsulfonyl-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide is CS(=O)(=O)NNC(=O)c1cc2c(s1)-c1ccccc1CC2.
What is the InChIKey of N'-methylsulfonyl-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide?
The InChIKey is XKGRLWMUQFSLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-21(18,19)16-15-14(17)12-8-10-7-6-9-4-2-3-5-11(9)13(10)20-12/h2-5,8,16H,6-7H2,1H3,(H,15,17).
What are the key properties of N'-methylsulfonyl-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide?
N'-methylsulfonyl-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide has a molecular weight of 322.41 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methylsulfonyl-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide is sourced from PubChem (CID 3683314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).