3-(chloromethylsulfonyl)-N-methylpropanamide

C5H10ClNO3S — CID 131227677

IUPAC3-(chloromethylsulfonyl)-N-methylpropanamide
SMILESCNC(=O)CCS(=O)(=O)CCl
InChIInChI=1S/C5H10ClNO3S/c1-7-5(8)2-3-11(9,10)4-6/h2-4H2,1H3,(H,7,8)
InChIKeyMCXSVMCMDMSJQQ-UHFFFAOYSA-N
MW199.66 g/mol
LogP-0.27
Rot. Bonds4

About 3-(chloromethylsulfonyl)-N-methylpropanamide

3-(chloromethylsulfonyl)-N-methylpropanamide (PubChem CID 131227677) has the molecular formula C5H10ClNO3S and a molecular weight of 199.66 g/mol. Its IUPAC name is 3-(chloromethylsulfonyl)-N-methylpropanamide.

Molecular Properties

Compound Name3-(chloromethylsulfonyl)-N-methylpropanamide
PubChem CID131227677
Molecular FormulaC5H10ClNO3S
Molecular Weight199.66 g/mol
Exact Mass199.01
IUPAC Name3-(chloromethylsulfonyl)-N-methylpropanamide
SMILESCNC(=O)CCS(=O)(=O)CCl
InChIInChI=1S/C5H10ClNO3S/c1-7-5(8)2-3-11(9,10)4-6/h2-4H2,1H3,(H,7,8)
InChIKeyMCXSVMCMDMSJQQ-UHFFFAOYSA-N
XLogP-0.27
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.66
LogP ≤ 5-0.27
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

3-(2-chloroethylsulfonylamino)-N-methylpropanamide
CID 107651828
3-(2-amino-2-methylpropyl)sulfonyl-N-methylpropanamide
CID 81188674
3-(3-aminobutylsulfonyl)-N-methylpropanamide
CID 81193833
3-(3-amino-2-methylpropyl)sulfonyl-N-methylpropanamide
CID 81202087
3-(4-chlorobutylsulfonylamino)-N-methylpropanamide
CID 116816081
3-[(3,4-dichlorophenyl)methylsulfonyl]-N-methylpropanamide
CID 47206500
N,N'-dimethylheptanediamide
CID 15166696
2-(2-chloroethylsulfonylamino)-N-methylacetamide
CID 107650514
2-chloro-N-methylacetamide;methanamine
CID 162214165
3-bromo-N-methylpropanamide
CID 23033748
N-methyl-3-sulfanylpropanamide
CID 642906
2-[2-[bis[bis(2-chloroethyl)amino]phosphoryl]ethylsulfonyl]-N-methylacetamide
CID 25178048

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethylsulfonyl)-N-methylpropanamide?
The IUPAC name of 3-(chloromethylsulfonyl)-N-methylpropanamide (CID 131227677) is 3-(chloromethylsulfonyl)-N-methylpropanamide.
What is the SMILES notation for 3-(chloromethylsulfonyl)-N-methylpropanamide?
The canonical SMILES for 3-(chloromethylsulfonyl)-N-methylpropanamide is CNC(=O)CCS(=O)(=O)CCl.
What is the InChIKey of 3-(chloromethylsulfonyl)-N-methylpropanamide?
The InChIKey is MCXSVMCMDMSJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10ClNO3S/c1-7-5(8)2-3-11(9,10)4-6/h2-4H2,1H3,(H,7,8).
What are the key properties of 3-(chloromethylsulfonyl)-N-methylpropanamide?
3-(chloromethylsulfonyl)-N-methylpropanamide has a molecular weight of 199.66 g/mol, XLogP of -0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethylsulfonyl)-N-methylpropanamide is sourced from PubChem (CID 131227677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).