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

C25H23F2N3O7S — CID 98173569

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

N-[(1S)-2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide (PubChem CID 98173569) has the molecular formula C25H23F2N3O7S and a molecular weight of 547.54 g/mol. Its IUPAC name is N-[(1S)-2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide
• PubChem CID: 98173569
• Molecular Formula: C25H23F2N3O7S
• Molecular Weight: 547.54 g/mol
• Exact Mass: 547.12
• IUPAC Name: N-[(1S)-2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide
• SMILES: O=C(N[C@H](C(=O)N1CCN(C(=O)COc2ccccc2F)CC1)S(=O)(=O)c1ccc(F)cc1)c1ccco1
• InChI: InChI=1S/C25H23F2N3O7S/c26-17-7-9-18(10-8-17)38(34,35)24(28-23(32)21-6-3-15-36-21)25(33)30-13-11-29(12-14-30)22(31)16-37-20-5-2-1-4-19(20)27/h1-10,15,24H,11-14,16H2,(H,28,32)/t24-/m0/s1
• InChIKey: QMCSSUNKTDYRAE-DEOSSOPVSA-N
• XLogP: 1.84
• 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	547.54
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide (CID 98173569) is N-[(1S)-2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(1S)-2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide is O=C(N[C@H](C(=O)N1CCN(C(=O)COc2ccccc2F)CC1)S(=O)(=O)c1ccc(F)cc1)c1ccco1.

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

The InChIKey is QMCSSUNKTDYRAE-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H23F2N3O7S/c26-17-7-9-18(10-8-17)38(34,35)24(28-23(32)21-6-3-15-36-21)25(33)30-13-11-29(12-14-30)22(31)16-37-20-5-2-1-4-19(20)27/h1-10,15,24H,11-14,16H2,(H,28,32)/t24-/m0/s1.

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

N-[(1S)-2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide has a molecular weight of 547.54 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 98173569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).