3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide

C17H22N4O3S2 — CID 3241375

IUPAC3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESO=C(CCNS(=O)(=O)c1cccc2nsnc12)NCCC1=CCCCC1
InChIInChI=1S/C17H22N4O3S2/c22-16(18-11-9-13-5-2-1-3-6-13)10-12-19-26(23,24)15-8-4-7-14-17(15)21-25-20-14/h4-5,7-8,19H,1-3,6,9-12H2,(H,18,22)
InChIKeyGNNIRMXRBJRUEB-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.37
Rot. Bonds8

About 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide

3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide (PubChem CID 3241375) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
PubChem CID3241375
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Name3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESO=C(CCNS(=O)(=O)c1cccc2nsnc12)NCCC1=CCCCC1
InChIInChI=1S/C17H22N4O3S2/c22-16(18-11-9-13-5-2-1-3-6-13)10-12-19-26(23,24)15-8-4-7-14-17(15)21-25-20-14/h4-5,7-8,19H,1-3,6,9-12H2,(H,18,22)
InChIKeyGNNIRMXRBJRUEB-UHFFFAOYSA-N
XLogP2.37
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide 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 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The IUPAC name of 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide (CID 3241375) is 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide is O=C(CCNS(=O)(=O)c1cccc2nsnc12)NCCC1=CCCCC1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The InChIKey is GNNIRMXRBJRUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c22-16(18-11-9-13-5-2-1-3-6-13)10-12-19-26(23,24)15-8-4-7-14-17(15)21-25-20-14/h4-5,7-8,19H,1-3,6,9-12H2,(H,18,22).
What are the key properties of 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide has a molecular weight of 394.52 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide is sourced from PubChem (CID 3241375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).