(2S)-2-amino-N-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide

C34H35F3N4O3S — CID 121377930

About (2S)-2-amino-N-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide

(2S)-2-amino-N-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide (PubChem CID 121377930) has the molecular formula C34H35F3N4O3S and a molecular weight of 636.74 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide
• PubChem CID: 121377930
• Molecular Formula: C34H35F3N4O3S
• Molecular Weight: 636.74 g/mol
• Exact Mass: 636.24
• IUPAC Name: (2S)-2-amino-N-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide
• SMILES: C[C@H]1CNC[C@H](CCc2c(F)cccc2NC(=O)[C@@H](N)C(c2cccc(F)c2)c2cccc(F)c2)N1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C34H35F3N4O3S/c1-22-20-39-21-27(41(22)45(43,44)28-12-3-2-4-13-28)16-17-29-30(37)14-7-15-31(29)40-34(42)33(38)32(23-8-5-10-25(35)18-23)24-9-6-11-26(36)19-24/h2-15,18-19,22,27,32-33,39H,16-17,20-21,38H2,1H3,(H,40,42)/t22-,27-,33-/m0/s1
• InChIKey: ONWZFABXWCKONM-DAVDEKRISA-N
• XLogP: 5.19
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.74
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide?

The IUPAC name of (2S)-2-amino-N-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide (CID 121377930) is (2S)-2-amino-N-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide.

What is the SMILES notation for (2S)-2-amino-N-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide?

The canonical SMILES for (2S)-2-amino-N-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide is C[C@H]1CNC[C@H](CCc2c(F)cccc2NC(=O)[C@@H](N)C(c2cccc(F)c2)c2cccc(F)c2)N1S(=O)(=O)c1ccccc1.

What is the InChIKey of (2S)-2-amino-N-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide?

The InChIKey is ONWZFABXWCKONM-DAVDEKRISA-N. The full InChI is InChI=1S/C34H35F3N4O3S/c1-22-20-39-21-27(41(22)45(43,44)28-12-3-2-4-13-28)16-17-29-30(37)14-7-15-31(29)40-34(42)33(38)32(23-8-5-10-25(35)18-23)24-9-6-11-26(36)19-24/h2-15,18-19,22,27,32-33,39H,16-17,20-21,38H2,1H3,(H,40,42)/t22-,27-,33-/m0/s1.

What are the key properties of (2S)-2-amino-N-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide?

(2S)-2-amino-N-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide has a molecular weight of 636.74 g/mol, XLogP of 5.19, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide is sourced from PubChem (CID 121377930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).