1-(2-chloroethylsulfonyl)-N,3-dimethylpyrrolidine-3-carboxamide

C9H17ClN2O3S — CID 106321277

IUPAC1-(2-chloroethylsulfonyl)-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1(C)CCN(S(=O)(=O)CCCl)C1
InChIInChI=1S/C9H17ClN2O3S/c1-9(8(13)11-2)3-5-12(7-9)16(14,15)6-4-10/h3-7H2,1-2H3,(H,11,13)
InChIKeyNUMLEHSZNNKGES-UHFFFAOYSA-N
MW268.77 g/mol
LogP0.01
Rot. Bonds4

About 1-(2-chloroethylsulfonyl)-N,3-dimethylpyrrolidine-3-carboxamide

1-(2-chloroethylsulfonyl)-N,3-dimethylpyrrolidine-3-carboxamide (PubChem CID 106321277) has the molecular formula C9H17ClN2O3S and a molecular weight of 268.77 g/mol. Its IUPAC name is 1-(2-chloroethylsulfonyl)-N,3-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-chloroethylsulfonyl)-N,3-dimethylpyrrolidine-3-carboxamide
PubChem CID106321277
Molecular FormulaC9H17ClN2O3S
Molecular Weight268.77 g/mol
Exact Mass268.06
IUPAC Name1-(2-chloroethylsulfonyl)-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1(C)CCN(S(=O)(=O)CCCl)C1
InChIInChI=1S/C9H17ClN2O3S/c1-9(8(13)11-2)3-5-12(7-9)16(14,15)6-4-10/h3-7H2,1-2H3,(H,11,13)
InChIKeyNUMLEHSZNNKGES-UHFFFAOYSA-N
XLogP0.01
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 50.01
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-[3-aminopropyl(methyl)sulfamoyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318053
N,3-dimethyl-1-(2-methylphenyl)sulfonylpyrrolidine-3-carboxamide
CID 106150904
1-(3-chloro-2-methylpropanoyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317997
1-(2-aminoacetyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318155
N,3-dimethyl-1-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-3-carboxamide
CID 106321152
1-(6-methoxy-6-oxohexyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 122071016
N,3-dimethyl-1-[2-(methylamino)ethyl]pyrrolidine-3-carboxamide
CID 106318104
1-(3-amino-1,5-dimethylpyrazol-4-yl)sulfonyl-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317535
1-(2-amino-3-fluorophenyl)sulfonyl-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317548
1-[4-(chloromethyl)benzoyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317992
1-iodo-N,4-dimethylpiperidine-4-carboxamide
CID 129191927
1-N,1-N,3-N,3-tetramethylpyrrolidine-1,3-dicarboxamide
CID 106132532

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethylsulfonyl)-N,3-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-chloroethylsulfonyl)-N,3-dimethylpyrrolidine-3-carboxamide (CID 106321277) is 1-(2-chloroethylsulfonyl)-N,3-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-chloroethylsulfonyl)-N,3-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-chloroethylsulfonyl)-N,3-dimethylpyrrolidine-3-carboxamide is CNC(=O)C1(C)CCN(S(=O)(=O)CCCl)C1.
What is the InChIKey of 1-(2-chloroethylsulfonyl)-N,3-dimethylpyrrolidine-3-carboxamide?
The InChIKey is NUMLEHSZNNKGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClN2O3S/c1-9(8(13)11-2)3-5-12(7-9)16(14,15)6-4-10/h3-7H2,1-2H3,(H,11,13).
What are the key properties of 1-(2-chloroethylsulfonyl)-N,3-dimethylpyrrolidine-3-carboxamide?
1-(2-chloroethylsulfonyl)-N,3-dimethylpyrrolidine-3-carboxamide has a molecular weight of 268.77 g/mol, XLogP of 0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylsulfonyl)-N,3-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 106321277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).