7-[3-[2-(2,6-dimethylphenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid

C26H37NO4S — CID 56992083

IUPAC7-[3-[2-(2,6-dimethylphenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid
SMILESCc1cccc(C)c1CCS(=O)(=O)NC1=C(CC=CCCCC(=O)O)C2CC(C1)C2(C)C
InChIInChI=1S/C26H37NO4S/c1-18-10-9-11-19(2)21(18)14-15-32(30,31)27-24-17-20-16-23(26(20,3)4)22(24)12-7-5-6-8-13-25(28)29/h5,7,9-11,20,23,27H,6,8,12-17H2,1-4H3,(H,28,29)
InChIKeyJIQJICANRQABBT-UHFFFAOYSA-N
MW459.65 g/mol
LogP5.29
Rot. Bonds11

About 7-[3-[2-(2,6-dimethylphenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid

7-[3-[2-(2,6-dimethylphenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid (PubChem CID 56992083) has the molecular formula C26H37NO4S and a molecular weight of 459.65 g/mol. Its IUPAC name is 7-[3-[2-(2,6-dimethylphenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[3-[2-(2,6-dimethylphenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid
PubChem CID56992083
Molecular FormulaC26H37NO4S
Molecular Weight459.65 g/mol
Exact Mass459.24
IUPAC Name7-[3-[2-(2,6-dimethylphenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid
SMILESCc1cccc(C)c1CCS(=O)(=O)NC1=C(CC=CCCCC(=O)O)C2CC(C1)C2(C)C
InChIInChI=1S/C26H37NO4S/c1-18-10-9-11-19(2)21(18)14-15-32(30,31)27-24-17-20-16-23(26(20,3)4)22(24)12-7-5-6-8-13-25(28)29/h5,7,9-11,20,23,27H,6,8,12-17H2,1-4H3,(H,28,29)
InChIKeyJIQJICANRQABBT-UHFFFAOYSA-N
XLogP5.29
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.65
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-(2,6-dimethylphenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid?
The IUPAC name of 7-[3-[2-(2,6-dimethylphenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid (CID 56992083) is 7-[3-[2-(2,6-dimethylphenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid.
What is the SMILES notation for 7-[3-[2-(2,6-dimethylphenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid?
The canonical SMILES for 7-[3-[2-(2,6-dimethylphenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid is Cc1cccc(C)c1CCS(=O)(=O)NC1=C(CC=CCCCC(=O)O)C2CC(C1)C2(C)C.
What is the InChIKey of 7-[3-[2-(2,6-dimethylphenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid?
The InChIKey is JIQJICANRQABBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO4S/c1-18-10-9-11-19(2)21(18)14-15-32(30,31)27-24-17-20-16-23(26(20,3)4)22(24)12-7-5-6-8-13-25(28)29/h5,7,9-11,20,23,27H,6,8,12-17H2,1-4H3,(H,28,29).
What are the key properties of 7-[3-[2-(2,6-dimethylphenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid?
7-[3-[2-(2,6-dimethylphenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid has a molecular weight of 459.65 g/mol, XLogP of 5.29, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-(2,6-dimethylphenyl)ethylsulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid is sourced from PubChem (CID 56992083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).