1-chloro-2-cyanoethanesulfonamide

C3H5ClN2O2S — CID 57244122

IUPAC1-chloro-2-cyanoethanesulfonamide
SMILESN#CCC(Cl)S(N)(=O)=O
InChIInChI=1S/C3H5ClN2O2S/c4-3(1-2-5)9(6,7)8/h3H,1H2,(H2,6,7,8)
InChIKeyHTDVUTSALJUVJT-UHFFFAOYSA-N
MW168.60 g/mol
LogP-0.25
Rot. Bonds2

About 1-chloro-2-cyanoethanesulfonamide

1-chloro-2-cyanoethanesulfonamide (PubChem CID 57244122) has the molecular formula C3H5ClN2O2S and a molecular weight of 168.60 g/mol. Its IUPAC name is 1-chloro-2-cyanoethanesulfonamide.

Molecular Properties

Compound Name1-chloro-2-cyanoethanesulfonamide
PubChem CID57244122
Molecular FormulaC3H5ClN2O2S
Molecular Weight168.60 g/mol
Exact Mass167.98
IUPAC Name1-chloro-2-cyanoethanesulfonamide
SMILESN#CCC(Cl)S(N)(=O)=O
InChIInChI=1S/C3H5ClN2O2S/c4-3(1-2-5)9(6,7)8/h3H,1H2,(H2,6,7,8)
InChIKeyHTDVUTSALJUVJT-UHFFFAOYSA-N
XLogP-0.25
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.60
LogP ≤ 5-0.25
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-chloro-2-cyanoethanesulfonamide?
The IUPAC name of 1-chloro-2-cyanoethanesulfonamide (CID 57244122) is 1-chloro-2-cyanoethanesulfonamide.
What is the SMILES notation for 1-chloro-2-cyanoethanesulfonamide?
The canonical SMILES for 1-chloro-2-cyanoethanesulfonamide is N#CCC(Cl)S(N)(=O)=O.
What is the InChIKey of 1-chloro-2-cyanoethanesulfonamide?
The InChIKey is HTDVUTSALJUVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClN2O2S/c4-3(1-2-5)9(6,7)8/h3H,1H2,(H2,6,7,8).
What are the key properties of 1-chloro-2-cyanoethanesulfonamide?
1-chloro-2-cyanoethanesulfonamide has a molecular weight of 168.60 g/mol, XLogP of -0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-cyanoethanesulfonamide is sourced from PubChem (CID 57244122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).