2-[1-(2-chloroethyl)piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide;iodomethane

C17H26ClIN2O3S — CID 159012380

IUPAC2-[1-(2-chloroethyl)piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide;iodomethane
SMILESCI.CS(=O)(=O)c1ccc(NC(=O)CC2CCN(CCCl)CC2)cc1
InChIInChI=1S/C16H23ClN2O3S.CH3I/c1-23(21,22)15-4-2-14(3-5-15)18-16(20)12-13-6-9-19(10-7-13)11-8-17;1-2/h2-5,13H,6-12H2,1H3,(H,18,20);1H3
InChIKeyJSQSGUNOEQIPTN-UHFFFAOYSA-N
MW500.83 g/mol
LogP3.42
Rot. Bonds6

About 2-[1-(2-chloroethyl)piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide;iodomethane

2-[1-(2-chloroethyl)piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide;iodomethane (PubChem CID 159012380) has the molecular formula C17H26ClIN2O3S and a molecular weight of 500.83 g/mol. Its IUPAC name is 2-[1-(2-chloroethyl)piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide;iodomethane.

Molecular Properties

Compound Name2-[1-(2-chloroethyl)piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide;iodomethane
PubChem CID159012380
Molecular FormulaC17H26ClIN2O3S
Molecular Weight500.83 g/mol
Exact Mass500.04
IUPAC Name2-[1-(2-chloroethyl)piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide;iodomethane
SMILESCI.CS(=O)(=O)c1ccc(NC(=O)CC2CCN(CCCl)CC2)cc1
InChIInChI=1S/C16H23ClN2O3S.CH3I/c1-23(21,22)15-4-2-14(3-5-15)18-16(20)12-13-6-9-19(10-7-13)11-8-17;1-2/h2-5,13H,6-12H2,1H3,(H,18,20);1H3
InChIKeyJSQSGUNOEQIPTN-UHFFFAOYSA-N
XLogP3.42
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.83
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloroethyl)piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide;iodomethane?
The IUPAC name of 2-[1-(2-chloroethyl)piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide;iodomethane (CID 159012380) is 2-[1-(2-chloroethyl)piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide;iodomethane.
What is the SMILES notation for 2-[1-(2-chloroethyl)piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide;iodomethane?
The canonical SMILES for 2-[1-(2-chloroethyl)piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide;iodomethane is CI.CS(=O)(=O)c1ccc(NC(=O)CC2CCN(CCCl)CC2)cc1.
What is the InChIKey of 2-[1-(2-chloroethyl)piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide;iodomethane?
The InChIKey is JSQSGUNOEQIPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3S.CH3I/c1-23(21,22)15-4-2-14(3-5-15)18-16(20)12-13-6-9-19(10-7-13)11-8-17;1-2/h2-5,13H,6-12H2,1H3,(H,18,20);1H3.
What are the key properties of 2-[1-(2-chloroethyl)piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide;iodomethane?
2-[1-(2-chloroethyl)piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide;iodomethane has a molecular weight of 500.83 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloroethyl)piperidin-4-yl]-N-(4-methylsulfonylphenyl)acetamide;iodomethane is sourced from PubChem (CID 159012380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).