2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]-1-[4-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone

C26H33ClF3N3O3S — CID 134548671

About 2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]-1-[4-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone

2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]-1-[4-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 134548671) has the molecular formula C26H33ClF3N3O3S and a molecular weight of 560.08 g/mol. Its IUPAC name is 2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]-1-[4-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]-1-[4-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 134548671
• Molecular Formula: C26H33ClF3N3O3S
• Molecular Weight: 560.08 g/mol
• Exact Mass: 559.19
• IUPAC Name: 2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]-1-[4-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone
• SMILES: CCS(=O)(=O)c1ccc(Cl)cc1CNCC(=O)c1ccc(CN2CCC[C@H](N(C)C)C2)c(C(F)(F)F)c1
• InChI: InChI=1S/C26H33ClF3N3O3S/c1-4-37(35,36)25-10-9-21(27)12-20(25)14-31-15-24(34)18-7-8-19(23(13-18)26(28,29)30)16-33-11-5-6-22(17-33)32(2)3/h7-10,12-13,22,31H,4-6,11,14-17H2,1-3H3/t22-/m0/s1
• InChIKey: HJNIODJGOZIJPE-QFIPXVFZSA-N
• XLogP: 4.65
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.08
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]-1-[4-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]-1-[4-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone (CID 134548671) is 2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]-1-[4-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]-1-[4-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]-1-[4-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone is CCS(=O)(=O)c1ccc(Cl)cc1CNCC(=O)c1ccc(CN2CCC[C@H](N(C)C)C2)c(C(F)(F)F)c1.

What is the InChIKey of 2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]-1-[4-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone?

The InChIKey is HJNIODJGOZIJPE-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33ClF3N3O3S/c1-4-37(35,36)25-10-9-21(27)12-20(25)14-31-15-24(34)18-7-8-19(23(13-18)26(28,29)30)16-33-11-5-6-22(17-33)32(2)3/h7-10,12-13,22,31H,4-6,11,14-17H2,1-3H3/t22-/m0/s1.

What are the key properties of 2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]-1-[4-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone?

2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]-1-[4-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 560.08 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-chloro-2-ethylsulfonylphenyl)methylamino]-1-[4-[[(3S)-3-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 134548671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).