(2S)-4-[(2S,6R)-2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid;4-methylbenzenesulfonic acid

C31H35F3N2O8S2 — CID 24860571

About (2S)-4-[(2S,6R)-2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid;4-methylbenzenesulfonic acid

(2S)-4-[(2S,6R)-2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid;4-methylbenzenesulfonic acid (PubChem CID 24860571) has the molecular formula C31H35F3N2O8S2 and a molecular weight of 684.76 g/mol. Its IUPAC name is (2S)-4-[(2S,6R)-2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: (2S)-4-[(2S,6R)-2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid;4-methylbenzenesulfonic acid
• PubChem CID: 24860571
• Molecular Formula: C31H35F3N2O8S2
• Molecular Weight: 684.76 g/mol
• Exact Mass: 684.18
• IUPAC Name: (2S)-4-[(2S,6R)-2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid;4-methylbenzenesulfonic acid
• SMILES: C[C@@H]1CN(Cc2ccc(OC(F)(F)F)cc2)C[C@H](C)N1S(=O)(=O)c1cccc2c1C[C@@H](C(=O)O)C2.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C24H27F3N2O5S.C7H8O3S/c1-15-12-28(14-17-6-8-20(9-7-17)34-24(25,26)27)13-16(2)29(15)35(32,33)22-5-3-4-18-10-19(23(30)31)11-21(18)22;1-6-2-4-7(5-3-6)11(8,9)10/h3-9,15-16,19H,10-14H2,1-2H3,(H,30,31);2-5H,1H3,(H,8,9,10)/t15-,16+,19-;/m0./s1
• InChIKey: KVXRIBNEOCPQMZ-YONMQPCQSA-N
• XLogP: 4.91
• TPSA: 141.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.76
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2S,6R)-2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid;4-methylbenzenesulfonic acid?

The IUPAC name of (2S)-4-[(2S,6R)-2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid;4-methylbenzenesulfonic acid (CID 24860571) is (2S)-4-[(2S,6R)-2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid;4-methylbenzenesulfonic acid.

What is the SMILES notation for (2S)-4-[(2S,6R)-2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid;4-methylbenzenesulfonic acid?

The canonical SMILES for (2S)-4-[(2S,6R)-2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid;4-methylbenzenesulfonic acid is C[C@@H]1CN(Cc2ccc(OC(F)(F)F)cc2)C[C@H](C)N1S(=O)(=O)c1cccc2c1C[C@@H](C(=O)O)C2.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of (2S)-4-[(2S,6R)-2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid;4-methylbenzenesulfonic acid?

The InChIKey is KVXRIBNEOCPQMZ-YONMQPCQSA-N. The full InChI is InChI=1S/C24H27F3N2O5S.C7H8O3S/c1-15-12-28(14-17-6-8-20(9-7-17)34-24(25,26)27)13-16(2)29(15)35(32,33)22-5-3-4-18-10-19(23(30)31)11-21(18)22;1-6-2-4-7(5-3-6)11(8,9)10/h3-9,15-16,19H,10-14H2,1-2H3,(H,30,31);2-5H,1H3,(H,8,9,10)/t15-,16+,19-;/m0./s1.

What are the key properties of (2S)-4-[(2S,6R)-2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid;4-methylbenzenesulfonic acid?

(2S)-4-[(2S,6R)-2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid;4-methylbenzenesulfonic acid has a molecular weight of 684.76 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(2S,6R)-2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid;4-methylbenzenesulfonic acid is sourced from PubChem (CID 24860571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).