4-acetyl-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-1a,2,3,8b-tetrahydrocyclopropa[d][1]benzazepine-1-carboxylic acid

C24H21ClN2O5S2 — CID 59692559

About 4-acetyl-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-1a,2,3,8b-tetrahydrocyclopropa[d][1]benzazepine-1-carboxylic acid

4-acetyl-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-1a,2,3,8b-tetrahydrocyclopropa[d][1]benzazepine-1-carboxylic acid (PubChem CID 59692559) has the molecular formula C24H21ClN2O5S2 and a molecular weight of 517.03 g/mol. Its IUPAC name is 4-acetyl-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-1a,2,3,8b-tetrahydrocyclopropa[d][1]benzazepine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-acetyl-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-1a,2,3,8b-tetrahydrocyclopropa[d][1]benzazepine-1-carboxylic acid
• PubChem CID: 59692559
• Molecular Formula: C24H21ClN2O5S2
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.06
• IUPAC Name: 4-acetyl-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-1a,2,3,8b-tetrahydrocyclopropa[d][1]benzazepine-1-carboxylic acid
• SMILES: CC(=O)N1CCC2C(c3ccccc31)C2(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O
• InChI: InChI=1S/C24H21ClN2O5S2/c1-14(28)27-13-12-18-22(17-4-2-3-5-19(17)27)24(18,23(29)30)26-34(31,32)21-11-10-20(33-21)15-6-8-16(25)9-7-15/h2-11,18,22,26H,12-13H2,1H3,(H,29,30)
• InChIKey: BNPLMGNUBXCJST-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-1a,2,3,8b-tetrahydrocyclopropa[d][1]benzazepine-1-carboxylic acid?

The IUPAC name of 4-acetyl-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-1a,2,3,8b-tetrahydrocyclopropa[d][1]benzazepine-1-carboxylic acid (CID 59692559) is 4-acetyl-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-1a,2,3,8b-tetrahydrocyclopropa[d][1]benzazepine-1-carboxylic acid.

What is the SMILES notation for 4-acetyl-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-1a,2,3,8b-tetrahydrocyclopropa[d][1]benzazepine-1-carboxylic acid?

The canonical SMILES for 4-acetyl-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-1a,2,3,8b-tetrahydrocyclopropa[d][1]benzazepine-1-carboxylic acid is CC(=O)N1CCC2C(c3ccccc31)C2(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O.

What is the InChIKey of 4-acetyl-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-1a,2,3,8b-tetrahydrocyclopropa[d][1]benzazepine-1-carboxylic acid?

The InChIKey is BNPLMGNUBXCJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O5S2/c1-14(28)27-13-12-18-22(17-4-2-3-5-19(17)27)24(18,23(29)30)26-34(31,32)21-11-10-20(33-21)15-6-8-16(25)9-7-15/h2-11,18,22,26H,12-13H2,1H3,(H,29,30).

What are the key properties of 4-acetyl-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-1a,2,3,8b-tetrahydrocyclopropa[d][1]benzazepine-1-carboxylic acid?

4-acetyl-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-1a,2,3,8b-tetrahydrocyclopropa[d][1]benzazepine-1-carboxylic acid has a molecular weight of 517.03 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-1a,2,3,8b-tetrahydrocyclopropa[d][1]benzazepine-1-carboxylic acid is sourced from PubChem (CID 59692559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).