(1-cyanoindolizin-2-yl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate

C23H23N3O4S — CID 55492197

IUPAC(1-cyanoindolizin-2-yl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCCCN1S(=O)(=O)c1ccc(C(=O)OCc2cn3ccccc3c2C#N)cc1
InChIInChI=1S/C23H23N3O4S/c1-17-6-2-5-13-26(17)31(28,29)20-10-8-18(9-11-20)23(27)30-16-19-15-25-12-4-3-7-22(25)21(19)14-24/h3-4,7-12,15,17H,2,5-6,13,16H2,1H3
InChIKeyOVQAVPUWFURZMT-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.73
Rot. Bonds5

About (1-cyanoindolizin-2-yl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate

(1-cyanoindolizin-2-yl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 55492197) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is (1-cyanoindolizin-2-yl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(1-cyanoindolizin-2-yl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID55492197
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name(1-cyanoindolizin-2-yl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCCCN1S(=O)(=O)c1ccc(C(=O)OCc2cn3ccccc3c2C#N)cc1
InChIInChI=1S/C23H23N3O4S/c1-17-6-2-5-13-26(17)31(28,29)20-10-8-18(9-11-20)23(27)30-16-19-15-25-12-4-3-7-22(25)21(19)14-24/h3-4,7-12,15,17H,2,5-6,13,16H2,1H3
InChIKeyOVQAVPUWFURZMT-UHFFFAOYSA-N
XLogP3.73
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1-cyanoindolizin-2-yl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate 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

(2-fluorophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881717
(1-cyanoindolizin-2-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 42936749
(4-pyrazol-1-ylphenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 75675470
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881622
methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 787656
(5-methyl-1,2-oxazol-3-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 9061168
[2-(dimethylamino)-2-oxoethyl] 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881585
[2-oxo-2-(propan-2-ylamino)ethyl] 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881608
2-(2-fluorophenoxy)ethyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881604
[2-(2-acetylanilino)-2-oxoethyl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55322245
(2R)-1-[(1-cyanoindolizin-2-yl)methyl]piperidine-2-carboxamide
CID 94017899
[2-(cyclopentylamino)-2-oxoethyl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46793806

Frequently Asked Questions

What is the IUPAC name of (1-cyanoindolizin-2-yl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of (1-cyanoindolizin-2-yl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate (CID 55492197) is (1-cyanoindolizin-2-yl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (1-cyanoindolizin-2-yl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for (1-cyanoindolizin-2-yl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate is CC1CCCCN1S(=O)(=O)c1ccc(C(=O)OCc2cn3ccccc3c2C#N)cc1.
What is the InChIKey of (1-cyanoindolizin-2-yl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is OVQAVPUWFURZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-17-6-2-5-13-26(17)31(28,29)20-10-8-18(9-11-20)23(27)30-16-19-15-25-12-4-3-7-22(25)21(19)14-24/h3-4,7-12,15,17H,2,5-6,13,16H2,1H3.
What are the key properties of (1-cyanoindolizin-2-yl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate?
(1-cyanoindolizin-2-yl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 437.52 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanoindolizin-2-yl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 55492197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).