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

C24H25FN2O2S2 — CID 91102106

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

9-fluoro-3-propan-2-yl-N-(2-pyridin-2-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide (PubChem CID 91102106) has the molecular formula C24H25FN2O2S2 and a molecular weight of 456.61 g/mol. Its IUPAC name is 9-fluoro-3-propan-2-yl-N-(2-pyridin-2-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide.

Molecular Properties

• Compound Name: 9-fluoro-3-propan-2-yl-N-(2-pyridin-2-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide
• PubChem CID: 91102106
• Molecular Formula: C24H25FN2O2S2
• Molecular Weight: 456.61 g/mol
• Exact Mass: 456.13
• IUPAC Name: 9-fluoro-3-propan-2-yl-N-(2-pyridin-2-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide
• SMILES: CC(C)c1cc2c(cc1S(=O)(=O)NCCc1ccccn1)Sc1cc(F)ccc1CC2
• InChI: InChI=1S/C24H25FN2O2S2/c1-16(2)21-13-18-7-6-17-8-9-19(25)14-22(17)30-23(18)15-24(21)31(28,29)27-12-10-20-5-3-4-11-26-20/h3-5,8-9,11,13-16,27H,6-7,10,12H2,1-2H3
• InChIKey: QIUBTNMGHSPTCX-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 59.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.61
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-3-propan-2-yl-N-(2-pyridin-2-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide?

The IUPAC name of 9-fluoro-3-propan-2-yl-N-(2-pyridin-2-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide (CID 91102106) is 9-fluoro-3-propan-2-yl-N-(2-pyridin-2-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide.

What is the SMILES notation for 9-fluoro-3-propan-2-yl-N-(2-pyridin-2-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide?

The canonical SMILES for 9-fluoro-3-propan-2-yl-N-(2-pyridin-2-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide is CC(C)c1cc2c(cc1S(=O)(=O)NCCc1ccccn1)Sc1cc(F)ccc1CC2.

What is the InChIKey of 9-fluoro-3-propan-2-yl-N-(2-pyridin-2-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide?

The InChIKey is QIUBTNMGHSPTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O2S2/c1-16(2)21-13-18-7-6-17-8-9-19(25)14-22(17)30-23(18)15-24(21)31(28,29)27-12-10-20-5-3-4-11-26-20/h3-5,8-9,11,13-16,27H,6-7,10,12H2,1-2H3.

What are the key properties of 9-fluoro-3-propan-2-yl-N-(2-pyridin-2-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide?

9-fluoro-3-propan-2-yl-N-(2-pyridin-2-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide has a molecular weight of 456.61 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-fluoro-3-propan-2-yl-N-(2-pyridin-2-ylethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide is sourced from PubChem (CID 91102106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).