N-[2-(4,4-difluorocyclohexyl)ethyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C22H22F2N2O4S — CID 118368598

About N-[2-(4,4-difluorocyclohexyl)ethyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

N-[2-(4,4-difluorocyclohexyl)ethyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 118368598) has the molecular formula C22H22F2N2O4S and a molecular weight of 448.49 g/mol. Its IUPAC name is N-[2-(4,4-difluorocyclohexyl)ethyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4,4-difluorocyclohexyl)ethyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 118368598
• Molecular Formula: C22H22F2N2O4S
• Molecular Weight: 448.49 g/mol
• Exact Mass: 448.13
• IUPAC Name: N-[2-(4,4-difluorocyclohexyl)ethyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: O=C(NCCC1CCC(F)(F)CC1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O
• InChI: InChI=1S/C22H22F2N2O4S/c23-22(24)10-7-14(8-11-22)9-12-25-20(27)15-5-6-19-17(13-15)26-21(28)16-3-1-2-4-18(16)31(19,29)30/h1-6,13-14H,7-12H2,(H,25,27)(H,26,28)
• InChIKey: QDCIFVPRIKSYDK-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.49
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-difluorocyclohexyl)ethyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of N-[2-(4,4-difluorocyclohexyl)ethyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 118368598) is N-[2-(4,4-difluorocyclohexyl)ethyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for N-[2-(4,4-difluorocyclohexyl)ethyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for N-[2-(4,4-difluorocyclohexyl)ethyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCCC1CCC(F)(F)CC1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O.

What is the InChIKey of N-[2-(4,4-difluorocyclohexyl)ethyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is QDCIFVPRIKSYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O4S/c23-22(24)10-7-14(8-11-22)9-12-25-20(27)15-5-6-19-17(13-15)26-21(28)16-3-1-2-4-18(16)31(19,29)30/h1-6,13-14H,7-12H2,(H,25,27)(H,26,28).

What are the key properties of N-[2-(4,4-difluorocyclohexyl)ethyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

N-[2-(4,4-difluorocyclohexyl)ethyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 448.49 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4,4-difluorocyclohexyl)ethyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 118368598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).