3-chloro-9-fluoro-11,11-dioxo-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide

C21H18ClFN2O4S2 — CID 69166380

IUPAC3-chloro-9-fluoro-11,11-dioxo-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide
SMILESO=S(=O)(NCCc1cccnc1)c1cc2c(cc1Cl)CCc1ccc(F)cc1S2(=O)=O
InChIInChI=1S/C21H18ClFN2O4S2/c22-18-10-16-4-3-15-5-6-17(23)11-19(15)30(26,27)20(16)12-21(18)31(28,29)25-9-7-14-2-1-8-24-13-14/h1-2,5-6,8,10-13,25H,3-4,7,9H2
InChIKeyGMFWDHJCKFKOHG-UHFFFAOYSA-N
MW480.97 g/mol
LogP3.33
Rot. Bonds5

About 3-chloro-9-fluoro-11,11-dioxo-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide

3-chloro-9-fluoro-11,11-dioxo-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide (PubChem CID 69166380) has the molecular formula C21H18ClFN2O4S2 and a molecular weight of 480.97 g/mol. Its IUPAC name is 3-chloro-9-fluoro-11,11-dioxo-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide.

Molecular Properties

Compound Name3-chloro-9-fluoro-11,11-dioxo-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide
PubChem CID69166380
Molecular FormulaC21H18ClFN2O4S2
Molecular Weight480.97 g/mol
Exact Mass480.04
IUPAC Name3-chloro-9-fluoro-11,11-dioxo-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide
SMILESO=S(=O)(NCCc1cccnc1)c1cc2c(cc1Cl)CCc1ccc(F)cc1S2(=O)=O
InChIInChI=1S/C21H18ClFN2O4S2/c22-18-10-16-4-3-15-5-6-17(23)11-19(15)30(26,27)20(16)12-21(18)31(28,29)25-9-7-14-2-1-8-24-13-14/h1-2,5-6,8,10-13,25H,3-4,7,9H2
InChIKeyGMFWDHJCKFKOHG-UHFFFAOYSA-N
XLogP3.33
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-chloro-9-fluoro-11,11-dioxo-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide with MolForge

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Related Compounds

2-chloro-5-cyano-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 80697531
3-chloro-9-fluoro-11,11-dioxo-N-piperidin-4-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide
CID 69164919
2-chloro-4-fluoro-N-(2-phenylethyl)benzenesulfonamide
CID 3861915
2'-methyl-10',10'-dioxo-N-(2-pyridin-3-ylethyl)spiro[cyclopentane-1,9'-thioxanthene]-3'-sulfonamide
CID 24961881
3-methyl-4-propan-2-yl-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide
CID 90734306
1-(2-chloro-4-fluorophenyl)-N-(2-pyridin-3-ylethyl)ethanamine
CID 60913072
5,6-dichloro-N-(2-pyridin-3-ylethyl)pyridine-3-sulfonamide
CID 64608921
2-hydroxy-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 81241998
8-chloro-N-(2-pyridin-3-ylethyl)quinoline-5-sulfonamide
CID 78893886
2,3,4,5,6-pentamethyl-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 3838924
2-amino-5-bromo-4-fluoro-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 106491482
3-[2-(sulfamoylamino)ethyl]pyridine
CID 112684347

Frequently Asked Questions

What is the IUPAC name of 3-chloro-9-fluoro-11,11-dioxo-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide?
The IUPAC name of 3-chloro-9-fluoro-11,11-dioxo-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide (CID 69166380) is 3-chloro-9-fluoro-11,11-dioxo-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide.
What is the SMILES notation for 3-chloro-9-fluoro-11,11-dioxo-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide?
The canonical SMILES for 3-chloro-9-fluoro-11,11-dioxo-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide is O=S(=O)(NCCc1cccnc1)c1cc2c(cc1Cl)CCc1ccc(F)cc1S2(=O)=O.
What is the InChIKey of 3-chloro-9-fluoro-11,11-dioxo-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide?
The InChIKey is GMFWDHJCKFKOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O4S2/c22-18-10-16-4-3-15-5-6-17(23)11-19(15)30(26,27)20(16)12-21(18)31(28,29)25-9-7-14-2-1-8-24-13-14/h1-2,5-6,8,10-13,25H,3-4,7,9H2.
What are the key properties of 3-chloro-9-fluoro-11,11-dioxo-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide?
3-chloro-9-fluoro-11,11-dioxo-N-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide has a molecular weight of 480.97 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 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-(2-pyridin-3-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide is sourced from PubChem (CID 69166380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).