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

C28H36F3N3O4S2 — CID 10153247

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

N-[2-[methyl-[(1S,2R,4R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10153247) has the molecular formula C28H36F3N3O4S2 and a molecular weight of 599.74 g/mol. Its IUPAC name is N-[2-[methyl-[(1S,2R,4R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[methyl-[(1S,2R,4R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 10153247
• Molecular Formula: C28H36F3N3O4S2
• Molecular Weight: 599.74 g/mol
• Exact Mass: 599.21
• IUPAC Name: N-[2-[methyl-[(1S,2R,4R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: CSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](NC(C)C)CC[C@@H]2N(C)C(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C28H36F3N3O4S2/c1-18(2)33-22-8-13-25(20(15-22)17-40(37,38)24-11-9-23(39-4)10-12-24)34(3)26(35)16-32-27(36)19-6-5-7-21(14-19)28(29,30)31/h5-7,9-12,14,18,20,22,25,33H,8,13,15-17H2,1-4H3,(H,32,36)/t20-,22+,25-/m0/s1
• InChIKey: UDNNVTKFZMUDCO-HOKHCIIBSA-N
• XLogP: 4.62
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.74
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[methyl-[(1S,2R,4R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 10153247) is N-[2-[methyl-[(1S,2R,4R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[2-[methyl-[(1S,2R,4R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](NC(C)C)CC[C@@H]2N(C)C(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1.

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

The InChIKey is UDNNVTKFZMUDCO-HOKHCIIBSA-N. The full InChI is InChI=1S/C28H36F3N3O4S2/c1-18(2)33-22-8-13-25(20(15-22)17-40(37,38)24-11-9-23(39-4)10-12-24)34(3)26(35)16-32-27(36)19-6-5-7-21(14-19)28(29,30)31/h5-7,9-12,14,18,20,22,25,33H,8,13,15-17H2,1-4H3,(H,32,36)/t20-,22+,25-/m0/s1.

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

N-[2-[methyl-[(1S,2R,4R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 599.74 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[methyl-[(1S,2R,4R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10153247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).