N-[(2-chlorophenyl)methyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide

C18H17ClN2O4S — CID 20890338

About N-[(2-chlorophenyl)methyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide

N-[(2-chlorophenyl)methyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide (PubChem CID 20890338) has the molecular formula C18H17ClN2O4S and a molecular weight of 392.86 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
• PubChem CID: 20890338
• Molecular Formula: C18H17ClN2O4S
• Molecular Weight: 392.86 g/mol
• Exact Mass: 392.06
• IUPAC Name: N-[(2-chlorophenyl)methyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
• SMILES: O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)NCc1ccccc1Cl
• InChI: InChI=1S/C18H17ClN2O4S/c19-14-6-2-1-5-13(14)11-20-17(22)12-21-15-7-3-4-8-16(15)26(24,25)10-9-18(21)23/h1-8H,9-12H2,(H,20,22)
• InChIKey: RPTMGSRBXOZOES-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.86
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide (CID 20890338) is N-[(2-chlorophenyl)methyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide is O=C(CN1C(=O)CCS(=O)(=O)c2ccccc21)NCc1ccccc1Cl.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?

The InChIKey is RPTMGSRBXOZOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4S/c19-14-6-2-1-5-13(14)11-20-17(22)12-21-15-7-3-4-8-16(15)26(24,25)10-9-18(21)23/h1-8H,9-12H2,(H,20,22).

What are the key properties of N-[(2-chlorophenyl)methyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide?

N-[(2-chlorophenyl)methyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide has a molecular weight of 392.86 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 20890338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).