N-[2-[[(1S,2R,4R)-4-(methylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C25H30F3N3O4S2 — CID 10218403

About N-[2-[[(1S,2R,4R)-4-(methylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(1S,2R,4R)-4-(methylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10218403) has the molecular formula C25H30F3N3O4S2 and a molecular weight of 557.66 g/mol. Its IUPAC name is N-[2-[[(1S,2R,4R)-4-(methylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(1S,2R,4R)-4-(methylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 10218403
• Molecular Formula: C25H30F3N3O4S2
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.16
• IUPAC Name: N-[2-[[(1S,2R,4R)-4-(methylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: CN[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](CS(=O)(=O)c2ccc(SC)cc2)C1
• InChI: InChI=1S/C25H30F3N3O4S2/c1-29-19-6-11-22(17(13-19)15-37(34,35)21-9-7-20(36-2)8-10-21)31-23(32)14-30-24(33)16-4-3-5-18(12-16)25(26,27)28/h3-5,7-10,12,17,19,22,29H,6,11,13-15H2,1-2H3,(H,30,33)(H,31,32)/t17-,19+,22-/m0/s1
• InChIKey: PIIMSMCFNBYVDH-KPLVRAHFSA-N
• XLogP: 3.50
• TPSA: 104.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S,2R,4R)-4-(methylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[(1S,2R,4R)-4-(methylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 10218403) is N-[2-[[(1S,2R,4R)-4-(methylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[(1S,2R,4R)-4-(methylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(1S,2R,4R)-4-(methylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CN[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](CS(=O)(=O)c2ccc(SC)cc2)C1.

What is the InChIKey of N-[2-[[(1S,2R,4R)-4-(methylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is PIIMSMCFNBYVDH-KPLVRAHFSA-N. The full InChI is InChI=1S/C25H30F3N3O4S2/c1-29-19-6-11-22(17(13-19)15-37(34,35)21-9-7-20(36-2)8-10-21)31-23(32)14-30-24(33)16-4-3-5-18(12-16)25(26,27)28/h3-5,7-10,12,17,19,22,29H,6,11,13-15H2,1-2H3,(H,30,33)(H,31,32)/t17-,19+,22-/m0/s1.

What are the key properties of N-[2-[[(1S,2R,4R)-4-(methylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[(1S,2R,4R)-4-(methylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 557.66 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(1S,2R,4R)-4-(methylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10218403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).