N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H14N2O5S2 — CID 2997640

IUPACN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)C3COc4ccccc4O3)sc2c1
InChIInChI=1S/C17H14N2O5S2/c1-26(21,22)10-6-7-11-15(8-10)25-17(18-11)19-16(20)14-9-23-12-4-2-3-5-13(12)24-14/h2-8,14H,9H2,1H3,(H,18,19,20)
InChIKeySFIHJXNFAUJFKE-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.48
Rot. Bonds3

About N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 2997640) has the molecular formula C17H14N2O5S2 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID2997640
Molecular FormulaC17H14N2O5S2
Molecular Weight390.44 g/mol
Exact Mass390.03
IUPAC NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)C3COc4ccccc4O3)sc2c1
InChIInChI=1S/C17H14N2O5S2/c1-26(21,22)10-6-7-11-15(8-10)25-17(18-11)19-16(20)14-9-23-12-4-2-3-5-13(12)24-14/h2-8,14H,9H2,1H3,(H,18,19,20)
InChIKeySFIHJXNFAUJFKE-UHFFFAOYSA-N
XLogP2.48
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide 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-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 2997640) is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CS(=O)(=O)c1ccc2nc(NC(=O)C3COc4ccccc4O3)sc2c1.
What is the InChIKey of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is SFIHJXNFAUJFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5S2/c1-26(21,22)10-6-7-11-15(8-10)25-17(18-11)19-16(20)14-9-23-12-4-2-3-5-13(12)24-14/h2-8,14H,9H2,1H3,(H,18,19,20).
What are the key properties of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 2997640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).