N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

C23H27FN4O4S — CID 46282153

About N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (PubChem CID 46282153) has the molecular formula C23H27FN4O4S and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
• PubChem CID: 46282153
• Molecular Formula: C23H27FN4O4S
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.17
• IUPAC Name: N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
• SMILES: CN(CC(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2
• InChI: InChI=1S/C23H27FN4O4S/c1-26(33(31,32)18-9-10-20-17(15-18)5-4-8-22(29)25-20)16-23(30)28-13-11-27(12-14-28)21-7-3-2-6-19(21)24/h2-3,6-7,9-10,15H,4-5,8,11-14,16H2,1H3,(H,25,29)
• InChIKey: HDLUOJPUJJVIIW-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?

The IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (CID 46282153) is N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.

What is the SMILES notation for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?

The canonical SMILES for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is CN(CC(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2.

What is the InChIKey of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?

The InChIKey is HDLUOJPUJJVIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4S/c1-26(33(31,32)18-9-10-20-17(15-18)5-4-8-22(29)25-20)16-23(30)28-13-11-27(12-14-28)21-7-3-2-6-19(21)24/h2-3,6-7,9-10,15H,4-5,8,11-14,16H2,1H3,(H,25,29).

What are the key properties of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?

N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide has a molecular weight of 474.56 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is sourced from PubChem (CID 46282153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).