4-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pent-4-en-2-ylbenzamide

C17H23ClN2O3S — CID 169122016

IUPAC4-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pent-4-en-2-ylbenzamide
SMILESC=CCC(C)NC(=O)c1ccc(Cl)c(CN2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C17H23ClN2O3S/c1-3-4-13(2)19-17(21)14-5-6-16(18)15(11-14)12-20-7-9-24(22,23)10-8-20/h3,5-6,11,13H,1,4,7-10,12H2,2H3,(H,19,21)
InChIKeyFCHZCNSGTWVDAG-UHFFFAOYSA-N
MW370.90 g/mol
LogP2.26
Rot. Bonds6

About 4-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pent-4-en-2-ylbenzamide

4-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pent-4-en-2-ylbenzamide (PubChem CID 169122016) has the molecular formula C17H23ClN2O3S and a molecular weight of 370.90 g/mol. Its IUPAC name is 4-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pent-4-en-2-ylbenzamide.

Molecular Properties

Compound Name4-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pent-4-en-2-ylbenzamide
PubChem CID169122016
Molecular FormulaC17H23ClN2O3S
Molecular Weight370.90 g/mol
Exact Mass370.11
IUPAC Name4-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pent-4-en-2-ylbenzamide
SMILESC=CCC(C)NC(=O)c1ccc(Cl)c(CN2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C17H23ClN2O3S/c1-3-4-13(2)19-17(21)14-5-6-16(18)15(11-14)12-20-7-9-24(22,23)10-8-20/h3,5-6,11,13H,1,4,7-10,12H2,2H3,(H,19,21)
InChIKeyFCHZCNSGTWVDAG-UHFFFAOYSA-N
XLogP2.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.90
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pent-4-en-2-ylbenzamide 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 4-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pent-4-en-2-ylbenzamide?
The IUPAC name of 4-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pent-4-en-2-ylbenzamide (CID 169122016) is 4-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pent-4-en-2-ylbenzamide.
What is the SMILES notation for 4-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pent-4-en-2-ylbenzamide?
The canonical SMILES for 4-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pent-4-en-2-ylbenzamide is C=CCC(C)NC(=O)c1ccc(Cl)c(CN2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 4-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pent-4-en-2-ylbenzamide?
The InChIKey is FCHZCNSGTWVDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3S/c1-3-4-13(2)19-17(21)14-5-6-16(18)15(11-14)12-20-7-9-24(22,23)10-8-20/h3,5-6,11,13H,1,4,7-10,12H2,2H3,(H,19,21).
What are the key properties of 4-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pent-4-en-2-ylbenzamide?
4-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pent-4-en-2-ylbenzamide has a molecular weight of 370.90 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pent-4-en-2-ylbenzamide is sourced from PubChem (CID 169122016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).