2-chloro-N,N-dimethylethanesulfonamide

C4H10ClNO2S — CID 22111603

IUPAC2-chloro-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCCl
InChIInChI=1S/C4H10ClNO2S/c1-6(2)9(7,8)4-3-5/h3-4H2,1-2H3
InChIKeyNPKMJYCFADGIIJ-UHFFFAOYSA-N
MW171.65 g/mol
LogP0.12
Rot. Bonds3

About 2-chloro-N,N-dimethylethanesulfonamide

2-chloro-N,N-dimethylethanesulfonamide (PubChem CID 22111603) has the molecular formula C4H10ClNO2S and a molecular weight of 171.65 g/mol. Its IUPAC name is 2-chloro-N,N-dimethylethanesulfonamide.

Molecular Properties

Compound Name2-chloro-N,N-dimethylethanesulfonamide
PubChem CID22111603
Molecular FormulaC4H10ClNO2S
Molecular Weight171.65 g/mol
Exact Mass171.01
IUPAC Name2-chloro-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCCl
InChIInChI=1S/C4H10ClNO2S/c1-6(2)9(7,8)4-3-5/h3-4H2,1-2H3
InChIKeyNPKMJYCFADGIIJ-UHFFFAOYSA-N
XLogP0.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.65
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-chloro-N,N-dimethylethanesulfonamide?
The IUPAC name of 2-chloro-N,N-dimethylethanesulfonamide (CID 22111603) is 2-chloro-N,N-dimethylethanesulfonamide.
What is the SMILES notation for 2-chloro-N,N-dimethylethanesulfonamide?
The canonical SMILES for 2-chloro-N,N-dimethylethanesulfonamide is CN(C)S(=O)(=O)CCCl.
What is the InChIKey of 2-chloro-N,N-dimethylethanesulfonamide?
The InChIKey is NPKMJYCFADGIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10ClNO2S/c1-6(2)9(7,8)4-3-5/h3-4H2,1-2H3.
What are the key properties of 2-chloro-N,N-dimethylethanesulfonamide?
2-chloro-N,N-dimethylethanesulfonamide has a molecular weight of 171.65 g/mol, XLogP of 0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethylethanesulfonamide is sourced from PubChem (CID 22111603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).