N-[(1R)-2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide

C26H26FN3O7S — CID 98173561

About N-[(1R)-2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide

N-[(1R)-2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide (PubChem CID 98173561) has the molecular formula C26H26FN3O7S and a molecular weight of 543.57 g/mol. Its IUPAC name is N-[(1R)-2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 98173561
• Molecular Formula: C26H26FN3O7S
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.15
• IUPAC Name: N-[(1R)-2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide
• SMILES: CCOc1ccc(C(=O)N2CCN(C(=O)[C@H](NC(=O)c3ccco3)S(=O)(=O)c3ccc(F)cc3)CC2)cc1
• InChI: InChI=1S/C26H26FN3O7S/c1-2-36-20-9-5-18(6-10-20)25(32)29-13-15-30(16-14-29)26(33)24(28-23(31)22-4-3-17-37-22)38(34,35)21-11-7-19(27)8-12-21/h3-12,17,24H,2,13-16H2,1H3,(H,28,31)/t24-/m1/s1
• InChIKey: XRDHDYDPZIVBGE-XMMPIXPASA-N
• XLogP: 2.33
• TPSA: 126.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide?

The IUPAC name of N-[(1R)-2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide (CID 98173561) is N-[(1R)-2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide.

What is the SMILES notation for N-[(1R)-2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide?

The canonical SMILES for N-[(1R)-2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide is CCOc1ccc(C(=O)N2CCN(C(=O)[C@H](NC(=O)c3ccco3)S(=O)(=O)c3ccc(F)cc3)CC2)cc1.

What is the InChIKey of N-[(1R)-2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide?

The InChIKey is XRDHDYDPZIVBGE-XMMPIXPASA-N. The full InChI is InChI=1S/C26H26FN3O7S/c1-2-36-20-9-5-18(6-10-20)25(32)29-13-15-30(16-14-29)26(33)24(28-23(31)22-4-3-17-37-22)38(34,35)21-11-7-19(27)8-12-21/h3-12,17,24H,2,13-16H2,1H3,(H,28,31)/t24-/m1/s1.

What are the key properties of N-[(1R)-2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide?

N-[(1R)-2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide has a molecular weight of 543.57 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 98173561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).