2-[[4-[2-[4-(4-tert-butylcyclohexyl)cyclohexa-1,3-dien-1-yl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

C41H49ClN2O5S — CID 90834210

About 2-[[4-[2-[4-(4-tert-butylcyclohexyl)cyclohexa-1,3-dien-1-yl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[2-[4-(4-tert-butylcyclohexyl)cyclohexa-1,3-dien-1-yl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 90834210) has the molecular formula C41H49ClN2O5S and a molecular weight of 717.37 g/mol. Its IUPAC name is 2-[[4-[2-[4-(4-tert-butylcyclohexyl)cyclohexa-1,3-dien-1-yl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[4-(4-tert-butylcyclohexyl)cyclohexa-1,3-dien-1-yl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 90834210
• Molecular Formula: C41H49ClN2O5S
• Molecular Weight: 717.37 g/mol
• Exact Mass: 716.31
• IUPAC Name: 2-[[4-[2-[4-(4-tert-butylcyclohexyl)cyclohexa-1,3-dien-1-yl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• SMILES: Cc1cc(Cl)ccc1-c1ccc(NC(=O)C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)C2=CC=C(C3CCC(C(C)(C)C)CC3)CC2)cc1
• InChI: InChI=1S/C41H49ClN2O5S/c1-27-25-35(42)19-22-37(27)31-15-20-36(21-16-31)44-40(46)38(26-28-5-7-33(8-6-28)39(45)43-23-24-50(47,48)49)32-11-9-29(10-12-32)30-13-17-34(18-14-30)41(2,3)4/h5-9,11,15-16,19-22,25,30,34,38H,10,12-14,17-18,23-24,26H2,1-4H3,(H,43,45)(H,44,46)(H,47,48,49)
• InChIKey: YKSRQAFZURZADA-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.37
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-(4-tert-butylcyclohexyl)cyclohexa-1,3-dien-1-yl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[2-[4-(4-tert-butylcyclohexyl)cyclohexa-1,3-dien-1-yl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (CID 90834210) is 2-[[4-[2-[4-(4-tert-butylcyclohexyl)cyclohexa-1,3-dien-1-yl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-[2-[4-(4-tert-butylcyclohexyl)cyclohexa-1,3-dien-1-yl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[2-[4-(4-tert-butylcyclohexyl)cyclohexa-1,3-dien-1-yl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is Cc1cc(Cl)ccc1-c1ccc(NC(=O)C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)C2=CC=C(C3CCC(C(C)(C)C)CC3)CC2)cc1.

What is the InChIKey of 2-[[4-[2-[4-(4-tert-butylcyclohexyl)cyclohexa-1,3-dien-1-yl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The InChIKey is YKSRQAFZURZADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49ClN2O5S/c1-27-25-35(42)19-22-37(27)31-15-20-36(21-16-31)44-40(46)38(26-28-5-7-33(8-6-28)39(45)43-23-24-50(47,48)49)32-11-9-29(10-12-32)30-13-17-34(18-14-30)41(2,3)4/h5-9,11,15-16,19-22,25,30,34,38H,10,12-14,17-18,23-24,26H2,1-4H3,(H,43,45)(H,44,46)(H,47,48,49).

What are the key properties of 2-[[4-[2-[4-(4-tert-butylcyclohexyl)cyclohexa-1,3-dien-1-yl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

2-[[4-[2-[4-(4-tert-butylcyclohexyl)cyclohexa-1,3-dien-1-yl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 717.37 g/mol, XLogP of 9.23, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[4-(4-tert-butylcyclohexyl)cyclohexa-1,3-dien-1-yl]-3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 90834210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).