N-[1-(2-chloroethylsulfonyl)piperidin-4-yl]-2-methylpropanamide

C11H21ClN2O3S — CID 107651086

IUPACN-[1-(2-chloroethylsulfonyl)piperidin-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)NC1CCN(S(=O)(=O)CCCl)CC1
InChIInChI=1S/C11H21ClN2O3S/c1-9(2)11(15)13-10-3-6-14(7-4-10)18(16,17)8-5-12/h9-10H,3-8H2,1-2H3,(H,13,15)
InChIKeyXCZSKYUDQPYADX-UHFFFAOYSA-N
MW296.82 g/mol
LogP0.79
Rot. Bonds5

About N-[1-(2-chloroethylsulfonyl)piperidin-4-yl]-2-methylpropanamide

N-[1-(2-chloroethylsulfonyl)piperidin-4-yl]-2-methylpropanamide (PubChem CID 107651086) has the molecular formula C11H21ClN2O3S and a molecular weight of 296.82 g/mol. Its IUPAC name is N-[1-(2-chloroethylsulfonyl)piperidin-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-(2-chloroethylsulfonyl)piperidin-4-yl]-2-methylpropanamide
PubChem CID107651086
Molecular FormulaC11H21ClN2O3S
Molecular Weight296.82 g/mol
Exact Mass296.10
IUPAC NameN-[1-(2-chloroethylsulfonyl)piperidin-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)NC1CCN(S(=O)(=O)CCCl)CC1
InChIInChI=1S/C11H21ClN2O3S/c1-9(2)11(15)13-10-3-6-14(7-4-10)18(16,17)8-5-12/h9-10H,3-8H2,1-2H3,(H,13,15)
InChIKeyXCZSKYUDQPYADX-UHFFFAOYSA-N
XLogP0.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 50.79
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

N-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-2-methylpropanamide
CID 75537886
2-chloro-N-(1-propylsulfonylpiperidin-4-yl)propanamide
CID 43696323
N-[1-(2-chloroethylsulfonyl)pyrrolidin-3-yl]acetamide
CID 107652387
2-chloro-N-(1-propylsulfonylpiperidin-4-yl)acetamide
CID 43425928
2-bromo-N-(1-propylsulfonylpiperidin-4-yl)butanamide
CID 62854305
5-chloro-N-(1-propylsulfonylpiperidin-4-yl)pentanamide
CID 43696327
1-(2-chloroethylsulfonyl)-4-methylpiperidine
CID 60722884
2-bromo-N-(1-ethylsulfonylpiperidin-4-yl)-3-methylbutanamide
CID 61251555
N-[1-(3-chloropropylsulfonyl)piperidin-4-yl]-2-methoxyacetamide
CID 54877232
(2R)-2-amino-N-[1-(2-methylpropylsulfonyl)piperidin-4-yl]propanamide
CID 120874179
2-(propan-2-ylamino)-N-(1-propylsulfonylpiperidin-4-yl)acetamide
CID 60841652
(2S)-2-amino-3,3-dimethyl-N-(1-propylsulfonylpiperidin-4-yl)butanamide
CID 61154783

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloroethylsulfonyl)piperidin-4-yl]-2-methylpropanamide?
The IUPAC name of N-[1-(2-chloroethylsulfonyl)piperidin-4-yl]-2-methylpropanamide (CID 107651086) is N-[1-(2-chloroethylsulfonyl)piperidin-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[1-(2-chloroethylsulfonyl)piperidin-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[1-(2-chloroethylsulfonyl)piperidin-4-yl]-2-methylpropanamide is CC(C)C(=O)NC1CCN(S(=O)(=O)CCCl)CC1.
What is the InChIKey of N-[1-(2-chloroethylsulfonyl)piperidin-4-yl]-2-methylpropanamide?
The InChIKey is XCZSKYUDQPYADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClN2O3S/c1-9(2)11(15)13-10-3-6-14(7-4-10)18(16,17)8-5-12/h9-10H,3-8H2,1-2H3,(H,13,15).
What are the key properties of N-[1-(2-chloroethylsulfonyl)piperidin-4-yl]-2-methylpropanamide?
N-[1-(2-chloroethylsulfonyl)piperidin-4-yl]-2-methylpropanamide has a molecular weight of 296.82 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloroethylsulfonyl)piperidin-4-yl]-2-methylpropanamide is sourced from PubChem (CID 107651086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).