(2-chloro-4-cyanophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate

C20H19ClN2O4S — CID 8928403

IUPAC(2-chloro-4-cyanophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C#N)cc2Cl)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C20H19ClN2O4S/c1-14-5-7-16(12-19(14)28(25,26)23-9-3-2-4-10-23)20(24)27-18-8-6-15(13-22)11-17(18)21/h5-8,11-12H,2-4,9-10H2,1H3
InChIKeyUEFCBKXWUKQGHX-UHFFFAOYSA-N
MW418.90 g/mol
LogP3.91
Rot. Bonds4

About (2-chloro-4-cyanophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate

(2-chloro-4-cyanophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 8928403) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is (2-chloro-4-cyanophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-chloro-4-cyanophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
PubChem CID8928403
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Name(2-chloro-4-cyanophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C#N)cc2Cl)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C20H19ClN2O4S/c1-14-5-7-16(12-19(14)28(25,26)23-9-3-2-4-10-23)20(24)27-18-8-6-15(13-22)11-17(18)21/h5-8,11-12H,2-4,9-10H2,1H3
InChIKeyUEFCBKXWUKQGHX-UHFFFAOYSA-N
XLogP3.91
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 ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dichlorophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16548658
(2-chloro-5-methylphenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2673663
phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2668435
(4-cyanophenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2673251
(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55597520
4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2057274
(4-amino-3-cyano-2-oxopent-3-enyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 3623942
(3R)-1-(5-cyano-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81126966
3-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-4-methylbenzonitrile
CID 107404581
(2-oxo-2-propan-2-yloxyethyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 46638412
(2-chloro-4-cyanophenyl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 18272789
2-(4-ethoxyphenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 4316731

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyanophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (2-chloro-4-cyanophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate (CID 8928403) is (2-chloro-4-cyanophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (2-chloro-4-cyanophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (2-chloro-4-cyanophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate is Cc1ccc(C(=O)Oc2ccc(C#N)cc2Cl)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of (2-chloro-4-cyanophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is UEFCBKXWUKQGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c1-14-5-7-16(12-19(14)28(25,26)23-9-3-2-4-10-23)20(24)27-18-8-6-15(13-22)11-17(18)21/h5-8,11-12H,2-4,9-10H2,1H3.
What are the key properties of (2-chloro-4-cyanophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
(2-chloro-4-cyanophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 418.90 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyanophenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 8928403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).