3-(2-chlorophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]prop-2-enamide

C17H23ClN2O4S — CID 171148556

IUPAC3-(2-chlorophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]prop-2-enamide
SMILESCOC1(CNC(=O)C=Cc2ccccc2Cl)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C17H23ClN2O4S/c1-24-17(9-11-20(12-10-17)25(2,22)23)13-19-16(21)8-7-14-5-3-4-6-15(14)18/h3-8H,9-13H2,1-2H3,(H,19,21)
InChIKeyUYLNSZMSNUAJDO-UHFFFAOYSA-N
MW386.90 g/mol
LogP1.91
Rot. Bonds6

About 3-(2-chlorophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]prop-2-enamide

3-(2-chlorophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]prop-2-enamide (PubChem CID 171148556) has the molecular formula C17H23ClN2O4S and a molecular weight of 386.90 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]prop-2-enamide
PubChem CID171148556
Molecular FormulaC17H23ClN2O4S
Molecular Weight386.90 g/mol
Exact Mass386.11
IUPAC Name3-(2-chlorophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]prop-2-enamide
SMILESCOC1(CNC(=O)C=Cc2ccccc2Cl)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C17H23ClN2O4S/c1-24-17(9-11-20(12-10-17)25(2,22)23)13-19-16(21)8-7-14-5-3-4-6-15(14)18/h3-8H,9-13H2,1-2H3,(H,19,21)
InChIKeyUYLNSZMSNUAJDO-UHFFFAOYSA-N
XLogP1.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]prop-2-enamide (CID 171148556) is 3-(2-chlorophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]prop-2-enamide is COC1(CNC(=O)C=Cc2ccccc2Cl)CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]prop-2-enamide?
The InChIKey is UYLNSZMSNUAJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4S/c1-24-17(9-11-20(12-10-17)25(2,22)23)13-19-16(21)8-7-14-5-3-4-6-15(14)18/h3-8H,9-13H2,1-2H3,(H,19,21).
What are the key properties of 3-(2-chlorophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]prop-2-enamide?
3-(2-chlorophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]prop-2-enamide has a molecular weight of 386.90 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 171148556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).