1-(2-chloroethylsulfonyl)-N-cycloheptylpiperidine-4-carboxamide

C15H27ClN2O3S — CID 57400302

IUPAC1-(2-chloroethylsulfonyl)-N-cycloheptylpiperidine-4-carboxamide
SMILESO=C(NC1CCCCCC1)C1CCN(S(=O)(=O)CCCl)CC1
InChIInChI=1S/C15H27ClN2O3S/c16-9-12-22(20,21)18-10-7-13(8-11-18)15(19)17-14-5-3-1-2-4-6-14/h13-14H,1-12H2,(H,17,19)
InChIKeyWGAUEUWSFVVJSP-UHFFFAOYSA-N
MW350.91 g/mol
LogP2.11
Rot. Bonds5

About 1-(2-chloroethylsulfonyl)-N-cycloheptylpiperidine-4-carboxamide

1-(2-chloroethylsulfonyl)-N-cycloheptylpiperidine-4-carboxamide (PubChem CID 57400302) has the molecular formula C15H27ClN2O3S and a molecular weight of 350.91 g/mol. Its IUPAC name is 1-(2-chloroethylsulfonyl)-N-cycloheptylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-chloroethylsulfonyl)-N-cycloheptylpiperidine-4-carboxamide
PubChem CID57400302
Molecular FormulaC15H27ClN2O3S
Molecular Weight350.91 g/mol
Exact Mass350.14
IUPAC Name1-(2-chloroethylsulfonyl)-N-cycloheptylpiperidine-4-carboxamide
SMILESO=C(NC1CCCCCC1)C1CCN(S(=O)(=O)CCCl)CC1
InChIInChI=1S/C15H27ClN2O3S/c16-9-12-22(20,21)18-10-7-13(8-11-18)15(19)17-14-5-3-1-2-4-6-14/h13-14H,1-12H2,(H,17,19)
InChIKeyWGAUEUWSFVVJSP-UHFFFAOYSA-N
XLogP2.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.91
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethylsulfonyl)-N-cycloheptylpiperidine-4-carboxamide?
The IUPAC name of 1-(2-chloroethylsulfonyl)-N-cycloheptylpiperidine-4-carboxamide (CID 57400302) is 1-(2-chloroethylsulfonyl)-N-cycloheptylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(2-chloroethylsulfonyl)-N-cycloheptylpiperidine-4-carboxamide?
The canonical SMILES for 1-(2-chloroethylsulfonyl)-N-cycloheptylpiperidine-4-carboxamide is O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)CCCl)CC1.
What is the InChIKey of 1-(2-chloroethylsulfonyl)-N-cycloheptylpiperidine-4-carboxamide?
The InChIKey is WGAUEUWSFVVJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27ClN2O3S/c16-9-12-22(20,21)18-10-7-13(8-11-18)15(19)17-14-5-3-1-2-4-6-14/h13-14H,1-12H2,(H,17,19).
What are the key properties of 1-(2-chloroethylsulfonyl)-N-cycloheptylpiperidine-4-carboxamide?
1-(2-chloroethylsulfonyl)-N-cycloheptylpiperidine-4-carboxamide has a molecular weight of 350.91 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylsulfonyl)-N-cycloheptylpiperidine-4-carboxamide is sourced from PubChem (CID 57400302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).