(Z)-7-[6,6-dimethyl-3-[2-(3-methylphenyl)ethenylsulfonylamino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

C25H35NO4S — CID 67705181

IUPAC(Z)-7-[6,6-dimethyl-3-[2-(3-methylphenyl)ethenylsulfonylamino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
SMILESCc1cccc(C=CS(=O)(=O)NC2CC3CC(C2C/C=C\CCCC(=O)O)C3(C)C)c1
InChIInChI=1S/C25H35NO4S/c1-18-9-8-10-19(15-18)13-14-31(29,30)26-23-17-20-16-22(25(20,2)3)21(23)11-6-4-5-7-12-24(27)28/h4,6,8-10,13-15,20-23,26H,5,7,11-12,16-17H2,1-3H3,(H,27,28)/b6-4-,14-13?
InChIKeyMALNOQVMUFQPIZ-QFFFXMIGSA-N
MW445.63 g/mol
LogP5.14
Rot. Bonds10

About (Z)-7-[6,6-dimethyl-3-[2-(3-methylphenyl)ethenylsulfonylamino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

(Z)-7-[6,6-dimethyl-3-[2-(3-methylphenyl)ethenylsulfonylamino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (PubChem CID 67705181) has the molecular formula C25H35NO4S and a molecular weight of 445.63 g/mol. Its IUPAC name is (Z)-7-[6,6-dimethyl-3-[2-(3-methylphenyl)ethenylsulfonylamino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[6,6-dimethyl-3-[2-(3-methylphenyl)ethenylsulfonylamino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
PubChem CID67705181
Molecular FormulaC25H35NO4S
Molecular Weight445.63 g/mol
Exact Mass445.23
IUPAC Name(Z)-7-[6,6-dimethyl-3-[2-(3-methylphenyl)ethenylsulfonylamino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
SMILESCc1cccc(C=CS(=O)(=O)NC2CC3CC(C2C/C=C\CCCC(=O)O)C3(C)C)c1
InChIInChI=1S/C25H35NO4S/c1-18-9-8-10-19(15-18)13-14-31(29,30)26-23-17-20-16-22(25(20,2)3)21(23)11-6-4-5-7-12-24(27)28/h4,6,8-10,13-15,20-23,26H,5,7,11-12,16-17H2,1-3H3,(H,27,28)/b6-4-,14-13?
InChIKeyMALNOQVMUFQPIZ-QFFFXMIGSA-N
XLogP5.14
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.63
LogP ≤ 55.14
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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Related Compounds

7-[2-[2-(3-methylphenyl)ethenylsulfonylamino]cyclopentyl]hept-5-enoic acid
CID 54408023
7-[3-[2-(3-methylphenyl)ethenylsulfonylamino]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54364479
(E)-7-[3-[[(E)-2-(3-iodophenyl)ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid
CID 18797971
7-[3-[2-(3-chlorophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid
CID 54264972
(E)-6-[3-[[[(E)-2-(3-methylphenyl)ethenyl]sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
CID 18798057
7-[3-[2-(3-bromophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid
CID 54103016
(Z)-7-[(1S,2R,3R,5R)-6,6-dimethyl-3-[(4-phenylbenzoyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 11091552
(E)-7-[2-[[(E)-2-(3-fluorophenyl)ethenyl]sulfonylamino]cyclohexyl]hept-5-enoic acid
CID 18797878
7-[(1S,2R,5R)-6,6-dimethyl-3-[(2-methyl-1-benzothiophene-7-carbonyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 54211009
7-[3-[2-(3-nitrophenyl)ethenylsulfonylamino]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid
CID 54270773
7-[(1R,2R,5S)-6,6-dimethyl-3-[(2-methyl-1-benzothiophene-7-carbonyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 54211008
(Z)-7-[(2S,3S)-3-[[(2S)-2-hydroxy-3-phenylpropyl]amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 13195677

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[6,6-dimethyl-3-[2-(3-methylphenyl)ethenylsulfonylamino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[6,6-dimethyl-3-[2-(3-methylphenyl)ethenylsulfonylamino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (CID 67705181) is (Z)-7-[6,6-dimethyl-3-[2-(3-methylphenyl)ethenylsulfonylamino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[6,6-dimethyl-3-[2-(3-methylphenyl)ethenylsulfonylamino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[6,6-dimethyl-3-[2-(3-methylphenyl)ethenylsulfonylamino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is Cc1cccc(C=CS(=O)(=O)NC2CC3CC(C2C/C=C\CCCC(=O)O)C3(C)C)c1.
What is the InChIKey of (Z)-7-[6,6-dimethyl-3-[2-(3-methylphenyl)ethenylsulfonylamino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The InChIKey is MALNOQVMUFQPIZ-QFFFXMIGSA-N. The full InChI is InChI=1S/C25H35NO4S/c1-18-9-8-10-19(15-18)13-14-31(29,30)26-23-17-20-16-22(25(20,2)3)21(23)11-6-4-5-7-12-24(27)28/h4,6,8-10,13-15,20-23,26H,5,7,11-12,16-17H2,1-3H3,(H,27,28)/b6-4-,14-13?.
What are the key properties of (Z)-7-[6,6-dimethyl-3-[2-(3-methylphenyl)ethenylsulfonylamino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
(Z)-7-[6,6-dimethyl-3-[2-(3-methylphenyl)ethenylsulfonylamino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid has a molecular weight of 445.63 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[6,6-dimethyl-3-[2-(3-methylphenyl)ethenylsulfonylamino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 67705181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).