3-(4-chlorophenyl)-N-[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide

C33H40ClFN4O5S — CID 144785971

About 3-(4-chlorophenyl)-N-[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide

3-(4-chlorophenyl)-N-[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide (PubChem CID 144785971) has the molecular formula C33H40ClFN4O5S and a molecular weight of 659.22 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-N-[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide
• PubChem CID: 144785971
• Molecular Formula: C33H40ClFN4O5S
• Molecular Weight: 659.22 g/mol
• Exact Mass: 658.24
• IUPAC Name: 3-(4-chlorophenyl)-N-[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide
• SMILES: COc1ccc(S(=O)(=O)N2[C@@H](CCc3c(F)cncc3NC(=O)CC(c3ccc(Cl)cc3)C3CCOCC3)CNC[C@@H]2C)cc1
• InChI: InChI=1S/C33H40ClFN4O5S/c1-22-18-36-19-26(39(22)45(41,42)28-10-8-27(43-2)9-11-28)7-12-29-31(35)20-37-21-32(29)38-33(40)17-30(24-13-15-44-16-14-24)23-3-5-25(34)6-4-23/h3-6,8-11,20-22,24,26,30,36H,7,12-19H2,1-2H3,(H,38,40)/t22-,26-,30?/m0/s1
• InChIKey: NPLXVYNUXGVNEW-BAGOCEBISA-N
• XLogP: 5.41
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.22
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(4-chlorophenyl)-N-[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide (CID 144785971) is 3-(4-chlorophenyl)-N-[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide.

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

The canonical SMILES for 3-(4-chlorophenyl)-N-[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide is COc1ccc(S(=O)(=O)N2[C@@H](CCc3c(F)cncc3NC(=O)CC(c3ccc(Cl)cc3)C3CCOCC3)CNC[C@@H]2C)cc1.

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

The InChIKey is NPLXVYNUXGVNEW-BAGOCEBISA-N. The full InChI is InChI=1S/C33H40ClFN4O5S/c1-22-18-36-19-26(39(22)45(41,42)28-10-8-27(43-2)9-11-28)7-12-29-31(35)20-37-21-32(29)38-33(40)17-30(24-13-15-44-16-14-24)23-3-5-25(34)6-4-23/h3-6,8-11,20-22,24,26,30,36H,7,12-19H2,1-2H3,(H,38,40)/t22-,26-,30?/m0/s1.

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

3-(4-chlorophenyl)-N-[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide has a molecular weight of 659.22 g/mol, XLogP of 5.41, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-N-[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 144785971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).