3-chloro-9-fluoro-11,11-dioxo-N-piperidin-4-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide

C19H20ClFN2O4S2 — CID 69164919

IUPAC3-chloro-9-fluoro-11,11-dioxo-N-piperidin-4-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide
SMILESO=S(=O)(NC1CCNCC1)c1cc2c(cc1Cl)CCc1ccc(F)cc1S2(=O)=O
InChIInChI=1S/C19H20ClFN2O4S2/c20-16-9-13-2-1-12-3-4-14(21)10-17(12)28(24,25)18(13)11-19(16)29(26,27)23-15-5-7-22-8-6-15/h3-4,9-11,15,22-23H,1-2,5-8H2
InChIKeyXEEHCDJBASUZSB-UHFFFAOYSA-N
MW458.96 g/mol
LogP2.44
Rot. Bonds3

About 3-chloro-9-fluoro-11,11-dioxo-N-piperidin-4-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide

3-chloro-9-fluoro-11,11-dioxo-N-piperidin-4-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide (PubChem CID 69164919) has the molecular formula C19H20ClFN2O4S2 and a molecular weight of 458.96 g/mol. Its IUPAC name is 3-chloro-9-fluoro-11,11-dioxo-N-piperidin-4-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide.

Molecular Properties

Compound Name3-chloro-9-fluoro-11,11-dioxo-N-piperidin-4-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide
PubChem CID69164919
Molecular FormulaC19H20ClFN2O4S2
Molecular Weight458.96 g/mol
Exact Mass458.05
IUPAC Name3-chloro-9-fluoro-11,11-dioxo-N-piperidin-4-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide
SMILESO=S(=O)(NC1CCNCC1)c1cc2c(cc1Cl)CCc1ccc(F)cc1S2(=O)=O
InChIInChI=1S/C19H20ClFN2O4S2/c20-16-9-13-2-1-12-3-4-14(21)10-17(12)28(24,25)18(13)11-19(16)29(26,27)23-15-5-7-22-8-6-15/h3-4,9-11,15,22-23H,1-2,5-8H2
InChIKeyXEEHCDJBASUZSB-UHFFFAOYSA-N
XLogP2.44
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.96
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-chloro-9-fluoro-11,11-dioxo-N-piperidin-4-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-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 3-chloro-9-fluoro-11,11-dioxo-N-piperidin-4-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide?
The IUPAC name of 3-chloro-9-fluoro-11,11-dioxo-N-piperidin-4-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide (CID 69164919) is 3-chloro-9-fluoro-11,11-dioxo-N-piperidin-4-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide.
What is the SMILES notation for 3-chloro-9-fluoro-11,11-dioxo-N-piperidin-4-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide?
The canonical SMILES for 3-chloro-9-fluoro-11,11-dioxo-N-piperidin-4-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide is O=S(=O)(NC1CCNCC1)c1cc2c(cc1Cl)CCc1ccc(F)cc1S2(=O)=O.
What is the InChIKey of 3-chloro-9-fluoro-11,11-dioxo-N-piperidin-4-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide?
The InChIKey is XEEHCDJBASUZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O4S2/c20-16-9-13-2-1-12-3-4-14(21)10-17(12)28(24,25)18(13)11-19(16)29(26,27)23-15-5-7-22-8-6-15/h3-4,9-11,15,22-23H,1-2,5-8H2.
What are the key properties of 3-chloro-9-fluoro-11,11-dioxo-N-piperidin-4-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide?
3-chloro-9-fluoro-11,11-dioxo-N-piperidin-4-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide has a molecular weight of 458.96 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-9-fluoro-11,11-dioxo-N-piperidin-4-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide is sourced from PubChem (CID 69164919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).