(4-tert-butylcyclohexen-1-yl)benzene;2-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

C41H47ClN2O5S — CID 143942531

About (4-tert-butylcyclohexen-1-yl)benzene;2-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

(4-tert-butylcyclohexen-1-yl)benzene;2-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 143942531) has the molecular formula C41H47ClN2O5S and a molecular weight of 715.36 g/mol. Its IUPAC name is (4-tert-butylcyclohexen-1-yl)benzene;2-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: (4-tert-butylcyclohexen-1-yl)benzene;2-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 143942531
• Molecular Formula: C41H47ClN2O5S
• Molecular Weight: 715.36 g/mol
• Exact Mass: 714.29
• IUPAC Name: (4-tert-butylcyclohexen-1-yl)benzene;2-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
• SMILES: CC(C)(C)C1CC=C(c2ccccc2)CC1.Cc1cc(Cl)ccc1-c1ccc(NC(=O)CCc2ccc(C(=O)NCCS(=O)(=O)O)cc2)cc1
• InChI: InChI=1S/C25H25ClN2O5S.C16H22/c1-17-16-21(26)9-12-23(17)19-7-10-22(11-8-19)28-24(29)13-4-18-2-5-20(6-3-18)25(30)27-14-15-34(31,32)33;1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13/h2-3,5-12,16H,4,13-15H2,1H3,(H,27,30)(H,28,29)(H,31,32,33);4-9,15H,10-12H2,1-3H3
• InChIKey: NDXSXHACWGZTJP-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.36
LogP ≤ 5	9.42
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 (4-tert-butylcyclohexen-1-yl)benzene;2-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of (4-tert-butylcyclohexen-1-yl)benzene;2-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (CID 143942531) is (4-tert-butylcyclohexen-1-yl)benzene;2-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for (4-tert-butylcyclohexen-1-yl)benzene;2-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The canonical SMILES for (4-tert-butylcyclohexen-1-yl)benzene;2-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is CC(C)(C)C1CC=C(c2ccccc2)CC1.Cc1cc(Cl)ccc1-c1ccc(NC(=O)CCc2ccc(C(=O)NCCS(=O)(=O)O)cc2)cc1.

What is the InChIKey of (4-tert-butylcyclohexen-1-yl)benzene;2-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

The InChIKey is NDXSXHACWGZTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O5S.C16H22/c1-17-16-21(26)9-12-23(17)19-7-10-22(11-8-19)28-24(29)13-4-18-2-5-20(6-3-18)25(30)27-14-15-34(31,32)33;1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13/h2-3,5-12,16H,4,13-15H2,1H3,(H,27,30)(H,28,29)(H,31,32,33);4-9,15H,10-12H2,1-3H3.

What are the key properties of (4-tert-butylcyclohexen-1-yl)benzene;2-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?

(4-tert-butylcyclohexen-1-yl)benzene;2-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 715.36 g/mol, XLogP of 9.42, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylcyclohexen-1-yl)benzene;2-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 143942531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).