N-[4-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-4-methylpentanamide

C30H36ClFN4O3S — CID 144786077

About N-[4-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-4-methylpentanamide

N-[4-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-4-methylpentanamide (PubChem CID 144786077) has the molecular formula C30H36ClFN4O3S and a molecular weight of 587.16 g/mol. Its IUPAC name is N-[4-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-4-methylpentanamide.

Molecular Properties

• Compound Name: N-[4-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-4-methylpentanamide
• PubChem CID: 144786077
• Molecular Formula: C30H36ClFN4O3S
• Molecular Weight: 587.16 g/mol
• Exact Mass: 586.22
• IUPAC Name: N-[4-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-4-methylpentanamide
• SMILES: CC(C)C(CC(=O)Nc1cncc(F)c1CC[C@H]1CNC[C@H](C)N1S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1
• InChI: InChI=1S/C30H36ClFN4O3S/c1-20(2)27(22-9-11-23(31)12-10-22)15-30(37)35-29-19-34-18-28(32)26(29)14-13-24-17-33-16-21(3)36(24)40(38,39)25-7-5-4-6-8-25/h4-12,18-21,24,27,33H,13-17H2,1-3H3,(H,35,37)/t21-,24-,27?/m0/s1
• InChIKey: GDZWLPINTTUPQC-IPAAQCAVSA-N
• XLogP: 5.63
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.16
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-4-methylpentanamide (CID 144786077) is N-[4-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-4-methylpentanamide.

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

The canonical SMILES for N-[4-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-4-methylpentanamide is CC(C)C(CC(=O)Nc1cncc(F)c1CC[C@H]1CNC[C@H](C)N1S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1.

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

The InChIKey is GDZWLPINTTUPQC-IPAAQCAVSA-N. The full InChI is InChI=1S/C30H36ClFN4O3S/c1-20(2)27(22-9-11-23(31)12-10-22)15-30(37)35-29-19-34-18-28(32)26(29)14-13-24-17-33-16-21(3)36(24)40(38,39)25-7-5-4-6-8-25/h4-12,18-21,24,27,33H,13-17H2,1-3H3,(H,35,37)/t21-,24-,27?/m0/s1.

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

N-[4-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-4-methylpentanamide has a molecular weight of 587.16 g/mol, XLogP of 5.63, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-4-methylpentanamide is sourced from PubChem (CID 144786077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).