N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C28H29ClN4O4S — CID 46255392

About N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 46255392) has the molecular formula C28H29ClN4O4S and a molecular weight of 553.08 g/mol. Its IUPAC name is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 46255392
• Molecular Formula: C28H29ClN4O4S
• Molecular Weight: 553.08 g/mol
• Exact Mass: 552.16
• IUPAC Name: N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: CCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)NCCN3CCN(c4cccc(Cl)c4)CC3)cc21
• InChI: InChI=1S/C28H29ClN4O4S/c1-2-33-24-18-20(10-11-26(24)38(36,37)25-9-4-3-8-23(25)28(33)35)27(34)30-12-13-31-14-16-32(17-15-31)22-7-5-6-21(29)19-22/h3-11,18-19H,2,12-17H2,1H3,(H,30,34)
• InChIKey: UMMNAYCMPQAREN-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.08
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 46255392) is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)NCCN3CCN(c4cccc(Cl)c4)CC3)cc21.

What is the InChIKey of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is UMMNAYCMPQAREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O4S/c1-2-33-24-18-20(10-11-26(24)38(36,37)25-9-4-3-8-23(25)28(33)35)27(34)30-12-13-31-14-16-32(17-15-31)22-7-5-6-21(29)19-22/h3-11,18-19H,2,12-17H2,1H3,(H,30,34).

What are the key properties of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 553.08 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 46255392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).