(3S,4S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(4-chlorophenyl)-4-(5-fluoro-3-pyridinyl)butan-2-one

C34H35ClF2N4O3S — CID 158605254

About (3S,4S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(4-chlorophenyl)-4-(5-fluoro-3-pyridinyl)butan-2-one

(3S,4S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(4-chlorophenyl)-4-(5-fluoro-3-pyridinyl)butan-2-one (PubChem CID 158605254) has the molecular formula C34H35ClF2N4O3S and a molecular weight of 653.20 g/mol. Its IUPAC name is (3S,4S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(4-chlorophenyl)-4-(5-fluoro-3-pyridinyl)butan-2-one.

Molecular Properties

• Compound Name: (3S,4S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(4-chlorophenyl)-4-(5-fluoro-3-pyridinyl)butan-2-one
• PubChem CID: 158605254
• Molecular Formula: C34H35ClF2N4O3S
• Molecular Weight: 653.20 g/mol
• Exact Mass: 652.21
• IUPAC Name: (3S,4S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(4-chlorophenyl)-4-(5-fluoro-3-pyridinyl)butan-2-one
• SMILES: C[C@H]1CNC[C@H](CCc2c(F)cccc2CC(=O)[C@@H](N)C(c2ccc(Cl)cc2)c2cncc(F)c2)N1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C34H35ClF2N4O3S/c1-22-18-39-21-28(41(22)45(43,44)29-7-3-2-4-8-29)14-15-30-24(6-5-9-31(30)37)17-32(42)34(38)33(23-10-12-26(35)13-11-23)25-16-27(36)20-40-19-25/h2-13,16,19-20,22,28,33-34,39H,14-15,17-18,21,38H2,1H3/t22-,28-,33?,34+/m0/s1
• InChIKey: HWDIOVANNAXXTP-HHDACDODSA-N
• XLogP: 5.27
• TPSA: 105.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.20
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(4-chlorophenyl)-4-(5-fluoro-3-pyridinyl)butan-2-one?

The IUPAC name of (3S,4S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(4-chlorophenyl)-4-(5-fluoro-3-pyridinyl)butan-2-one (CID 158605254) is (3S,4S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(4-chlorophenyl)-4-(5-fluoro-3-pyridinyl)butan-2-one.

What is the SMILES notation for (3S,4S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(4-chlorophenyl)-4-(5-fluoro-3-pyridinyl)butan-2-one?

The canonical SMILES for (3S,4S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(4-chlorophenyl)-4-(5-fluoro-3-pyridinyl)butan-2-one is C[C@H]1CNC[C@H](CCc2c(F)cccc2CC(=O)[C@@H](N)C(c2ccc(Cl)cc2)c2cncc(F)c2)N1S(=O)(=O)c1ccccc1.

What is the InChIKey of (3S,4S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(4-chlorophenyl)-4-(5-fluoro-3-pyridinyl)butan-2-one?

The InChIKey is HWDIOVANNAXXTP-HHDACDODSA-N. The full InChI is InChI=1S/C34H35ClF2N4O3S/c1-22-18-39-21-28(41(22)45(43,44)29-7-3-2-4-8-29)14-15-30-24(6-5-9-31(30)37)17-32(42)34(38)33(23-10-12-26(35)13-11-23)25-16-27(36)20-40-19-25/h2-13,16,19-20,22,28,33-34,39H,14-15,17-18,21,38H2,1H3/t22-,28-,33?,34+/m0/s1.

What are the key properties of (3S,4S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(4-chlorophenyl)-4-(5-fluoro-3-pyridinyl)butan-2-one?

(3S,4S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(4-chlorophenyl)-4-(5-fluoro-3-pyridinyl)butan-2-one has a molecular weight of 653.20 g/mol, XLogP of 5.27, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(4-chlorophenyl)-4-(5-fluoro-3-pyridinyl)butan-2-one is sourced from PubChem (CID 158605254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).