(1R,2S,6R)-2-[4-[benzenesulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C28H26F4N2O5S — CID 172618028

About (1R,2S,6R)-2-[4-[benzenesulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

(1R,2S,6R)-2-[4-[benzenesulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 172618028) has the molecular formula C28H26F4N2O5S and a molecular weight of 578.58 g/mol. Its IUPAC name is (1R,2S,6R)-2-[4-[benzenesulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,6R)-2-[4-[benzenesulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
• PubChem CID: 172618028
• Molecular Formula: C28H26F4N2O5S
• Molecular Weight: 578.58 g/mol
• Exact Mass: 578.15
• IUPAC Name: (1R,2S,6R)-2-[4-[benzenesulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
• SMILES: CN(c1ccc([C@H]2CCC[C@@H](C(=O)Nc3ccc(C(F)(F)F)cc3F)[C@@H]2C(=O)O)cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C28H26F4N2O5S/c1-34(40(38,39)20-6-3-2-4-7-20)19-13-10-17(11-14-19)21-8-5-9-22(25(21)27(36)37)26(35)33-24-15-12-18(16-23(24)29)28(30,31)32/h2-4,6-7,10-16,21-22,25H,5,8-9H2,1H3,(H,33,35)(H,36,37)/t21-,22-,25-/m1/s1
• InChIKey: CUTZMVHCUCGJNP-TZBSWOFLSA-N
• XLogP: 5.89
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.58
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R)-2-[4-[benzenesulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?

The IUPAC name of (1R,2S,6R)-2-[4-[benzenesulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 172618028) is (1R,2S,6R)-2-[4-[benzenesulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for (1R,2S,6R)-2-[4-[benzenesulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for (1R,2S,6R)-2-[4-[benzenesulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is CN(c1ccc([C@H]2CCC[C@@H](C(=O)Nc3ccc(C(F)(F)F)cc3F)[C@@H]2C(=O)O)cc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (1R,2S,6R)-2-[4-[benzenesulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?

The InChIKey is CUTZMVHCUCGJNP-TZBSWOFLSA-N. The full InChI is InChI=1S/C28H26F4N2O5S/c1-34(40(38,39)20-6-3-2-4-7-20)19-13-10-17(11-14-19)21-8-5-9-22(25(21)27(36)37)26(35)33-24-15-12-18(16-23(24)29)28(30,31)32/h2-4,6-7,10-16,21-22,25H,5,8-9H2,1H3,(H,33,35)(H,36,37)/t21-,22-,25-/m1/s1.

What are the key properties of (1R,2S,6R)-2-[4-[benzenesulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?

(1R,2S,6R)-2-[4-[benzenesulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 578.58 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,6R)-2-[4-[benzenesulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172618028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).