2-(cyanomethylsulfanyl)-N,N-diethyl-1,3-benzoxazole-5-sulfonamide

C13H15N3O3S2 — CID 9322671

IUPAC2-(cyanomethylsulfanyl)-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2oc(SCC#N)nc2c1
InChIInChI=1S/C13H15N3O3S2/c1-3-16(4-2)21(17,18)10-5-6-12-11(9-10)15-13(19-12)20-8-7-14/h5-6,9H,3-4,8H2,1-2H3
InChIKeyXFZUIIVTDSLEFQ-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.47
Rot. Bonds6

About 2-(cyanomethylsulfanyl)-N,N-diethyl-1,3-benzoxazole-5-sulfonamide

2-(cyanomethylsulfanyl)-N,N-diethyl-1,3-benzoxazole-5-sulfonamide (PubChem CID 9322671) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N,N-diethyl-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
PubChem CID9322671
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC Name2-(cyanomethylsulfanyl)-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2oc(SCC#N)nc2c1
InChIInChI=1S/C13H15N3O3S2/c1-3-16(4-2)21(17,18)10-5-6-12-11(9-10)15-13(19-12)20-8-7-14/h5-6,9H,3-4,8H2,1-2H3
InChIKeyXFZUIIVTDSLEFQ-UHFFFAOYSA-N
XLogP2.47
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(cyanomethylsulfanyl)-N,N-diethyl-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

Related Compounds

2-benzylsulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
CID 9322655
2-(4-bromo-3,4,4-trifluorobutyl)sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
CID 19384241
N,N-diethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3-benzoxazole-5-sulfonamide
CID 9322769
2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2348060
N-cyclohexyl-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 9322715
N-(3-acetylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 16534664
N,N-diethyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide
CID 9322537
N,N-diethyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3-benzoxazole-5-sulfonamide
CID 16560317
N-(2-chloro-4-methylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 2340845
2-(4,4-difluorobut-3-enylsulfanyl)-5-ethylsulfonyl-1,3-benzoxazole
CID 19384351
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 30834186
4-[5-(cyanomethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 23761296

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N,N-diethyl-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N,N-diethyl-1,3-benzoxazole-5-sulfonamide (CID 9322671) is 2-(cyanomethylsulfanyl)-N,N-diethyl-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N,N-diethyl-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N,N-diethyl-1,3-benzoxazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2oc(SCC#N)nc2c1.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N,N-diethyl-1,3-benzoxazole-5-sulfonamide?
The InChIKey is XFZUIIVTDSLEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c1-3-16(4-2)21(17,18)10-5-6-12-11(9-10)15-13(19-12)20-8-7-14/h5-6,9H,3-4,8H2,1-2H3.
What are the key properties of 2-(cyanomethylsulfanyl)-N,N-diethyl-1,3-benzoxazole-5-sulfonamide?
2-(cyanomethylsulfanyl)-N,N-diethyl-1,3-benzoxazole-5-sulfonamide has a molecular weight of 325.42 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N,N-diethyl-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 9322671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).