7-[6,6-dimethyl-3-[2-(4-methylphenyl)ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid

C25H35NO4S — CID 57039407

IUPAC7-[6,6-dimethyl-3-[2-(4-methylphenyl)ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid
SMILESCc1ccc(CCS(=O)(=O)NC2=C(CC=CCCCC(=O)O)C3CC(C2)C3(C)C)cc1
InChIInChI=1S/C25H35NO4S/c1-18-10-12-19(13-11-18)14-15-31(29,30)26-23-17-20-16-22(25(20,2)3)21(23)8-6-4-5-7-9-24(27)28/h4,6,10-13,20,22,26H,5,7-9,14-17H2,1-3H3,(H,27,28)
InChIKeyUMGABAZKOLWSRA-UHFFFAOYSA-N
MW445.63 g/mol
LogP4.98
Rot. Bonds11

About 7-[6,6-dimethyl-3-[2-(4-methylphenyl)ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid

7-[6,6-dimethyl-3-[2-(4-methylphenyl)ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid (PubChem CID 57039407) has the molecular formula C25H35NO4S and a molecular weight of 445.63 g/mol. Its IUPAC name is 7-[6,6-dimethyl-3-[2-(4-methylphenyl)ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[6,6-dimethyl-3-[2-(4-methylphenyl)ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid
PubChem CID57039407
Molecular FormulaC25H35NO4S
Molecular Weight445.63 g/mol
Exact Mass445.23
IUPAC Name7-[6,6-dimethyl-3-[2-(4-methylphenyl)ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid
SMILESCc1ccc(CCS(=O)(=O)NC2=C(CC=CCCCC(=O)O)C3CC(C2)C3(C)C)cc1
InChIInChI=1S/C25H35NO4S/c1-18-10-12-19(13-11-18)14-15-31(29,30)26-23-17-20-16-22(25(20,2)3)21(23)8-6-4-5-7-9-24(27)28/h4,6,10-13,20,22,26H,5,7-9,14-17H2,1-3H3,(H,27,28)
InChIKeyUMGABAZKOLWSRA-UHFFFAOYSA-N
XLogP4.98
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 54.98
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-[6,6-dimethyl-3-[2-(4-methylphenyl)ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid?
The IUPAC name of 7-[6,6-dimethyl-3-[2-(4-methylphenyl)ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid (CID 57039407) is 7-[6,6-dimethyl-3-[2-(4-methylphenyl)ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid.
What is the SMILES notation for 7-[6,6-dimethyl-3-[2-(4-methylphenyl)ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid?
The canonical SMILES for 7-[6,6-dimethyl-3-[2-(4-methylphenyl)ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid is Cc1ccc(CCS(=O)(=O)NC2=C(CC=CCCCC(=O)O)C3CC(C2)C3(C)C)cc1.
What is the InChIKey of 7-[6,6-dimethyl-3-[2-(4-methylphenyl)ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid?
The InChIKey is UMGABAZKOLWSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO4S/c1-18-10-12-19(13-11-18)14-15-31(29,30)26-23-17-20-16-22(25(20,2)3)21(23)8-6-4-5-7-9-24(27)28/h4,6,10-13,20,22,26H,5,7-9,14-17H2,1-3H3,(H,27,28).
What are the key properties of 7-[6,6-dimethyl-3-[2-(4-methylphenyl)ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid?
7-[6,6-dimethyl-3-[2-(4-methylphenyl)ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid has a molecular weight of 445.63 g/mol, XLogP of 4.98, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6,6-dimethyl-3-[2-(4-methylphenyl)ethylsulfonylamino]-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoic acid is sourced from PubChem (CID 57039407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).