methyl 2-[(1S,2R,4S,6S)-4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-ethyl-1-hydroxy-6-methylcyclohexyl]acetate

C25H27ClF3NO6S — CID 174096115

About methyl 2-[(1S,2R,4S,6S)-4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-ethyl-1-hydroxy-6-methylcyclohexyl]acetate

methyl 2-[(1S,2R,4S,6S)-4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-ethyl-1-hydroxy-6-methylcyclohexyl]acetate (PubChem CID 174096115) has the molecular formula C25H27ClF3NO6S and a molecular weight of 562.01 g/mol. Its IUPAC name is methyl 2-[(1S,2R,4S,6S)-4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-ethyl-1-hydroxy-6-methylcyclohexyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1S,2R,4S,6S)-4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-ethyl-1-hydroxy-6-methylcyclohexyl]acetate
• PubChem CID: 174096115
• Molecular Formula: C25H27ClF3NO6S
• Molecular Weight: 562.01 g/mol
• Exact Mass: 561.12
• IUPAC Name: methyl 2-[(1S,2R,4S,6S)-4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-ethyl-1-hydroxy-6-methylcyclohexyl]acetate
• SMILES: CC[C@@H]1C[C@@H](S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)C[C@H](C)[C@@]1(O)CC(=O)OC
• InChI: InChI=1S/C25H27ClF3NO6S/c1-4-15-9-17(7-13(2)25(15,33)12-22(31)36-3)37(34,35)21-8-14(5-6-18(21)26)24(32)30-16-10-19(27)23(29)20(28)11-16/h5-6,8,10-11,13,15,17,33H,4,7,9,12H2,1-3H3,(H,30,32)/t13-,15+,17-,25-/m0/s1
• InChIKey: YUTRCKANRWDTOQ-YXTOVHMVSA-N
• XLogP: 4.90
• TPSA: 109.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.01
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2R,4S,6S)-4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-ethyl-1-hydroxy-6-methylcyclohexyl]acetate?

The IUPAC name of methyl 2-[(1S,2R,4S,6S)-4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-ethyl-1-hydroxy-6-methylcyclohexyl]acetate (CID 174096115) is methyl 2-[(1S,2R,4S,6S)-4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-ethyl-1-hydroxy-6-methylcyclohexyl]acetate.

What is the SMILES notation for methyl 2-[(1S,2R,4S,6S)-4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-ethyl-1-hydroxy-6-methylcyclohexyl]acetate?

The canonical SMILES for methyl 2-[(1S,2R,4S,6S)-4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-ethyl-1-hydroxy-6-methylcyclohexyl]acetate is CC[C@@H]1C[C@@H](S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2Cl)C[C@H](C)[C@@]1(O)CC(=O)OC.

What is the InChIKey of methyl 2-[(1S,2R,4S,6S)-4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-ethyl-1-hydroxy-6-methylcyclohexyl]acetate?

The InChIKey is YUTRCKANRWDTOQ-YXTOVHMVSA-N. The full InChI is InChI=1S/C25H27ClF3NO6S/c1-4-15-9-17(7-13(2)25(15,33)12-22(31)36-3)37(34,35)21-8-14(5-6-18(21)26)24(32)30-16-10-19(27)23(29)20(28)11-16/h5-6,8,10-11,13,15,17,33H,4,7,9,12H2,1-3H3,(H,30,32)/t13-,15+,17-,25-/m0/s1.

What are the key properties of methyl 2-[(1S,2R,4S,6S)-4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-ethyl-1-hydroxy-6-methylcyclohexyl]acetate?

methyl 2-[(1S,2R,4S,6S)-4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-ethyl-1-hydroxy-6-methylcyclohexyl]acetate has a molecular weight of 562.01 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,2R,4S,6S)-4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-ethyl-1-hydroxy-6-methylcyclohexyl]acetate is sourced from PubChem (CID 174096115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).