2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide

C35H36F4N4O4S — CID 123737433

About 2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide

2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide (PubChem CID 123737433) has the molecular formula C35H36F4N4O4S and a molecular weight of 684.76 g/mol. Its IUPAC name is 2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: 2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
• PubChem CID: 123737433
• Molecular Formula: C35H36F4N4O4S
• Molecular Weight: 684.76 g/mol
• Exact Mass: 684.24
• IUPAC Name: 2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
• SMILES: COc1ccc(S(=O)(=O)N2C(C)CNCC2CCc2c(F)cccc2NC(=O)C(N)C(c2ccc(F)cc2)c2cc(F)cc(F)c2)cc1
• InChI: InChI=1S/C35H36F4N4O4S/c1-21-19-41-20-27(43(21)48(45,46)29-13-11-28(47-2)12-14-29)10-15-30-31(39)4-3-5-32(30)42-35(44)34(40)33(22-6-8-24(36)9-7-22)23-16-25(37)18-26(38)17-23/h3-9,11-14,16-18,21,27,33-34,41H,10,15,19-20,40H2,1-2H3,(H,42,44)
• InChIKey: SIEOYEVOKFZIPT-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.76
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide?

The IUPAC name of 2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide (CID 123737433) is 2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide.

What is the SMILES notation for 2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide?

The canonical SMILES for 2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide is COc1ccc(S(=O)(=O)N2C(C)CNCC2CCc2c(F)cccc2NC(=O)C(N)C(c2ccc(F)cc2)c2cc(F)cc(F)c2)cc1.

What is the InChIKey of 2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide?

The InChIKey is SIEOYEVOKFZIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F4N4O4S/c1-21-19-41-20-27(43(21)48(45,46)29-13-11-28(47-2)12-14-29)10-15-30-31(39)4-3-5-32(30)42-35(44)34(40)33(22-6-8-24(36)9-7-22)23-16-25(37)18-26(38)17-23/h3-9,11-14,16-18,21,27,33-34,41H,10,15,19-20,40H2,1-2H3,(H,42,44).

What are the key properties of 2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide?

2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 684.76 g/mol, XLogP of 5.33, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 123737433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).