N-[(1S)-1-(benzenesulfonyl)-2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide

C25H24FN3O7S — CID 98173362

About N-[(1S)-1-(benzenesulfonyl)-2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide

N-[(1S)-1-(benzenesulfonyl)-2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide (PubChem CID 98173362) has the molecular formula C25H24FN3O7S and a molecular weight of 529.55 g/mol. Its IUPAC name is N-[(1S)-1-(benzenesulfonyl)-2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(benzenesulfonyl)-2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 98173362
• Molecular Formula: C25H24FN3O7S
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.13
• IUPAC Name: N-[(1S)-1-(benzenesulfonyl)-2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
• SMILES: O=C(N[C@H](C(=O)N1CCN(C(=O)COc2ccccc2F)CC1)S(=O)(=O)c1ccccc1)c1ccco1
• InChI: InChI=1S/C25H24FN3O7S/c26-19-9-4-5-10-20(19)36-17-22(30)28-12-14-29(15-13-28)25(32)24(27-23(31)21-11-6-16-35-21)37(33,34)18-7-2-1-3-8-18/h1-11,16,24H,12-15,17H2,(H,27,31)/t24-/m0/s1
• InChIKey: MIEURQVGPLZGNZ-DEOSSOPVSA-N
• XLogP: 1.70
• TPSA: 126.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(benzenesulfonyl)-2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide?

The IUPAC name of N-[(1S)-1-(benzenesulfonyl)-2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide (CID 98173362) is N-[(1S)-1-(benzenesulfonyl)-2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-(benzenesulfonyl)-2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide?

The canonical SMILES for N-[(1S)-1-(benzenesulfonyl)-2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide is O=C(N[C@H](C(=O)N1CCN(C(=O)COc2ccccc2F)CC1)S(=O)(=O)c1ccccc1)c1ccco1.

What is the InChIKey of N-[(1S)-1-(benzenesulfonyl)-2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide?

The InChIKey is MIEURQVGPLZGNZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H24FN3O7S/c26-19-9-4-5-10-20(19)36-17-22(30)28-12-14-29(15-13-28)25(32)24(27-23(31)21-11-6-16-35-21)37(33,34)18-7-2-1-3-8-18/h1-11,16,24H,12-15,17H2,(H,27,31)/t24-/m0/s1.

What are the key properties of N-[(1S)-1-(benzenesulfonyl)-2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide?

N-[(1S)-1-(benzenesulfonyl)-2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 529.55 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(benzenesulfonyl)-2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 98173362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).