methyl 3-[[5-(cyclohexen-1-yl)-3-pyridinyl]sulfonyl]benzoate

C19H19NO4S — CID 166808697

IUPACmethyl 3-[[5-(cyclohexen-1-yl)-3-pyridinyl]sulfonyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)c2cncc(C3=CCCCC3)c2)c1
InChIInChI=1S/C19H19NO4S/c1-24-19(21)15-8-5-9-17(10-15)25(22,23)18-11-16(12-20-13-18)14-6-3-2-4-7-14/h5-6,8-13H,2-4,7H2,1H3
InChIKeyZCIQYQKQLYDZDV-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.66
Rot. Bonds4

About methyl 3-[[5-(cyclohexen-1-yl)-3-pyridinyl]sulfonyl]benzoate

methyl 3-[[5-(cyclohexen-1-yl)-3-pyridinyl]sulfonyl]benzoate (PubChem CID 166808697) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is methyl 3-[[5-(cyclohexen-1-yl)-3-pyridinyl]sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(cyclohexen-1-yl)-3-pyridinyl]sulfonyl]benzoate
PubChem CID166808697
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Namemethyl 3-[[5-(cyclohexen-1-yl)-3-pyridinyl]sulfonyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)c2cncc(C3=CCCCC3)c2)c1
InChIInChI=1S/C19H19NO4S/c1-24-19(21)15-8-5-9-17(10-15)25(22,23)18-11-16(12-20-13-18)14-6-3-2-4-7-14/h5-6,8-13H,2-4,7H2,1H3
InChIKeyZCIQYQKQLYDZDV-UHFFFAOYSA-N
XLogP3.66
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[5-(cyclohexen-1-yl)-3-pyridinyl]sulfonyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-methylsulfonylbenzoate
CID 6432252
methyl 3-pyridin-2-ylsulfonylbenzoate
CID 66872637
methyl 4-(cyclohexen-1-yl)-3-fluorobenzoate
CID 166570461
methyl 3-chloro-4-(cyclohexen-1-yl)quinoline-6-carboxylate
CID 67961149
methyl 4-(cyclohexen-1-yl)quinoline-6-carboxylate
CID 67961081
sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
CID 21124986
CID 70265363
CID 70265363
methyl 3-(1,3-thiazol-2-ylsulfonyl)benzoate
CID 118061370
methyl 3-(methoxymethylsulfonyl)benzoate
CID 170742316
methyl 5-methylsulfonylpyridine-3-carboxylate
CID 23436925
methyl 5-chloro-2-[[3-(cyclohexen-1-yl)benzoyl]amino]benzoate
CID 66680000
methyl 3-chloro-4-(cyclopenten-1-yl)quinoline-6-carboxylate
CID 67961180

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(cyclohexen-1-yl)-3-pyridinyl]sulfonyl]benzoate?
The IUPAC name of methyl 3-[[5-(cyclohexen-1-yl)-3-pyridinyl]sulfonyl]benzoate (CID 166808697) is methyl 3-[[5-(cyclohexen-1-yl)-3-pyridinyl]sulfonyl]benzoate.
What is the SMILES notation for methyl 3-[[5-(cyclohexen-1-yl)-3-pyridinyl]sulfonyl]benzoate?
The canonical SMILES for methyl 3-[[5-(cyclohexen-1-yl)-3-pyridinyl]sulfonyl]benzoate is COC(=O)c1cccc(S(=O)(=O)c2cncc(C3=CCCCC3)c2)c1.
What is the InChIKey of methyl 3-[[5-(cyclohexen-1-yl)-3-pyridinyl]sulfonyl]benzoate?
The InChIKey is ZCIQYQKQLYDZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-24-19(21)15-8-5-9-17(10-15)25(22,23)18-11-16(12-20-13-18)14-6-3-2-4-7-14/h5-6,8-13H,2-4,7H2,1H3.
What are the key properties of methyl 3-[[5-(cyclohexen-1-yl)-3-pyridinyl]sulfonyl]benzoate?
methyl 3-[[5-(cyclohexen-1-yl)-3-pyridinyl]sulfonyl]benzoate has a molecular weight of 357.43 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(cyclohexen-1-yl)-3-pyridinyl]sulfonyl]benzoate is sourced from PubChem (CID 166808697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).