1-[4-(2-chloroethyl)phenyl]sulfonylpiperidine-4-carboxamide

C14H19ClN2O3S — CID 43612626

IUPAC1-[4-(2-chloroethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESNC(=O)C1CCN(S(=O)(=O)c2ccc(CCCl)cc2)CC1
InChIInChI=1S/C14H19ClN2O3S/c15-8-5-11-1-3-13(4-2-11)21(19,20)17-9-6-12(7-10-17)14(16)18/h1-4,12H,5-10H2,(H2,16,18)
InChIKeyWVZGLBBZGJNTFQ-UHFFFAOYSA-N
MW330.84 g/mol
LogP1.35
Rot. Bonds5

About 1-[4-(2-chloroethyl)phenyl]sulfonylpiperidine-4-carboxamide

1-[4-(2-chloroethyl)phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 43612626) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is 1-[4-(2-chloroethyl)phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(2-chloroethyl)phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID43612626
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name1-[4-(2-chloroethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESNC(=O)C1CCN(S(=O)(=O)c2ccc(CCCl)cc2)CC1
InChIInChI=1S/C14H19ClN2O3S/c15-8-5-11-1-3-13(4-2-11)21(19,20)17-9-6-12(7-10-17)14(16)18/h1-4,12H,5-10H2,(H2,16,18)
InChIKeyWVZGLBBZGJNTFQ-UHFFFAOYSA-N
XLogP1.35
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-sulfamoylphenyl)sulfonylpiperidine-4-carboxamide
CID 3137783
1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 31534108
1-[1-[4-(2-chloroethyl)phenyl]sulfonylpiperidin-4-yl]ethanol
CID 103834553
1-[4-(1-aminoethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 43107139
1-[4-(3-chloropropyl)phenyl]sulfonyl-4-methylpiperidine
CID 28719601
1-[1-(4-ethylphenyl)sulfonylazetidin-3-yl]piperidine-4-carboxamide
CID 121154139
1-(4-iodophenyl)sulfonylpyrrolidine-3-carboxamide
CID 164885708
1-(4-carbamoylphenyl)sulfonyl-N-(4-ethylphenyl)piperidine-4-carboxamide
CID 9078108
3-chloro-1-(4-propylphenyl)sulfonylpyrrolidine
CID 63400652
1-(6-ethoxynaphthalen-2-yl)sulfonylpiperidine-4-carboxamide
CID 25252531
N-[3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 100652408
2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanamine;hydrochloride
CID 53229799

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloroethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of 1-[4-(2-chloroethyl)phenyl]sulfonylpiperidine-4-carboxamide (CID 43612626) is 1-[4-(2-chloroethyl)phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(2-chloroethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for 1-[4-(2-chloroethyl)phenyl]sulfonylpiperidine-4-carboxamide is NC(=O)C1CCN(S(=O)(=O)c2ccc(CCCl)cc2)CC1.
What is the InChIKey of 1-[4-(2-chloroethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is WVZGLBBZGJNTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c15-8-5-11-1-3-13(4-2-11)21(19,20)17-9-6-12(7-10-17)14(16)18/h1-4,12H,5-10H2,(H2,16,18).
What are the key properties of 1-[4-(2-chloroethyl)phenyl]sulfonylpiperidine-4-carboxamide?
1-[4-(2-chloroethyl)phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 330.84 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloroethyl)phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 43612626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).