(2-chloro-5-methylphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate

C20H19ClN2O4S — CID 26705478

IUPAC(2-chloro-5-methylphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(Cl)c(OC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C20H19ClN2O4S/c1-14-2-7-18(21)19(12-14)27-20(24)16-8-10-23(11-9-16)28(25,26)17-5-3-15(13-22)4-6-17/h2-7,12,16H,8-11H2,1H3
InChIKeyVKNDTYQCTJATGT-UHFFFAOYSA-N
MW418.90 g/mol
LogP3.53
Rot. Bonds4

About (2-chloro-5-methylphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate

(2-chloro-5-methylphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 26705478) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is (2-chloro-5-methylphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2-chloro-5-methylphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID26705478
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Name(2-chloro-5-methylphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(Cl)c(OC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C20H19ClN2O4S/c1-14-2-7-18(21)19(12-14)27-20(24)16-8-10-23(11-9-16)28(25,26)17-5-3-15(13-22)4-6-17/h2-7,12,16H,8-11H2,1H3
InChIKeyVKNDTYQCTJATGT-UHFFFAOYSA-N
XLogP3.53
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-chloro-5-methylphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate 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

(2,4-dichlorophenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
CID 55412305
4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
CID 47065260
(2-bromo-4-fluorophenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
CID 39995969
2-(4-cyanophenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41151127
(4-propoxyphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
CID 26704386
1-(4-cyanophenyl)sulfonyl-N-(3,5-dimethylphenyl)-N-ethylpiperidine-4-carboxamide
CID 55593378
(2,4-dichlorophenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 55335218
2-chloro-4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
CID 55914969
(4-cyanophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 29321290
N-(3-chloro-2-methylphenyl)-1-(4-cyanophenyl)sulfonylpiperidine-4-carboxamide
CID 9074610
(2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26096661
2-(4-cyanophenoxy)ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 30066412

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (2-chloro-5-methylphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate (CID 26705478) is (2-chloro-5-methylphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (2-chloro-5-methylphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (2-chloro-5-methylphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(Cl)c(OC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1.
What is the InChIKey of (2-chloro-5-methylphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is VKNDTYQCTJATGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c1-14-2-7-18(21)19(12-14)27-20(24)16-8-10-23(11-9-16)28(25,26)17-5-3-15(13-22)4-6-17/h2-7,12,16H,8-11H2,1H3.
What are the key properties of (2-chloro-5-methylphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate?
(2-chloro-5-methylphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 418.90 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 26705478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).