N,N-dimethyl-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide

C9H10N2O3S2 — CID 2366702

IUPACN,N-dimethyl-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2oc(=S)[nH]c2c1
InChIInChI=1S/C9H10N2O3S2/c1-11(2)16(12,13)6-3-4-8-7(5-6)10-9(15)14-8/h3-5H,1-2H3,(H,10,15)
InChIKeyJELYMISDBZFUDT-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.74
Rot. Bonds2

About N,N-dimethyl-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide

N,N-dimethyl-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide (PubChem CID 2366702) has the molecular formula C9H10N2O3S2 and a molecular weight of 258.32 g/mol. Its IUPAC name is N,N-dimethyl-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide
PubChem CID2366702
Molecular FormulaC9H10N2O3S2
Molecular Weight258.32 g/mol
Exact Mass258.01
IUPAC NameN,N-dimethyl-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2oc(=S)[nH]c2c1
InChIInChI=1S/C9H10N2O3S2/c1-11(2)16(12,13)6-3-4-8-7(5-6)10-9(15)14-8/h3-5H,1-2H3,(H,10,15)
InChIKeyJELYMISDBZFUDT-UHFFFAOYSA-N
XLogP1.74
TPSA66.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide 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,N-dimethyl-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of N,N-dimethyl-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide (CID 2366702) is N,N-dimethyl-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for N,N-dimethyl-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for N,N-dimethyl-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide is CN(C)S(=O)(=O)c1ccc2oc(=S)[nH]c2c1.
What is the InChIKey of N,N-dimethyl-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide?
The InChIKey is JELYMISDBZFUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S2/c1-11(2)16(12,13)6-3-4-8-7(5-6)10-9(15)14-8/h3-5H,1-2H3,(H,10,15).
What are the key properties of N,N-dimethyl-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide?
N,N-dimethyl-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide has a molecular weight of 258.32 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-sulfanylidene-3H-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 2366702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).