(E)-4-chloro-N-(2-methylsulfonylethyl)but-2-en-1-amine

C7H14ClNO2S — CID 81429929

IUPAC(E)-4-chloro-N-(2-methylsulfonylethyl)but-2-en-1-amine
SMILESCS(=O)(=O)CCNC/C=C/CCl
InChIInChI=1S/C7H14ClNO2S/c1-12(10,11)7-6-9-5-3-2-4-8/h2-3,9H,4-7H2,1H3/b3-2+
InChIKeyBRZLXYYLGQXIPS-NSCUHMNNSA-N
MW211.71 g/mol
LogP0.42
Rot. Bonds6

About (E)-4-chloro-N-(2-methylsulfonylethyl)but-2-en-1-amine

(E)-4-chloro-N-(2-methylsulfonylethyl)but-2-en-1-amine (PubChem CID 81429929) has the molecular formula C7H14ClNO2S and a molecular weight of 211.71 g/mol. Its IUPAC name is (E)-4-chloro-N-(2-methylsulfonylethyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-(2-methylsulfonylethyl)but-2-en-1-amine
PubChem CID81429929
Molecular FormulaC7H14ClNO2S
Molecular Weight211.71 g/mol
Exact Mass211.04
IUPAC Name(E)-4-chloro-N-(2-methylsulfonylethyl)but-2-en-1-amine
SMILESCS(=O)(=O)CCNC/C=C/CCl
InChIInChI=1S/C7H14ClNO2S/c1-12(10,11)7-6-9-5-3-2-4-8/h2-3,9H,4-7H2,1H3/b3-2+
InChIKeyBRZLXYYLGQXIPS-NSCUHMNNSA-N
XLogP0.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.71
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E)-4-chloro-N-(2-methylsulfonylethyl)but-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-(2-methylsulfonylethyl)but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-(2-methylsulfonylethyl)but-2-en-1-amine (CID 81429929) is (E)-4-chloro-N-(2-methylsulfonylethyl)but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-(2-methylsulfonylethyl)but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-(2-methylsulfonylethyl)but-2-en-1-amine is CS(=O)(=O)CCNC/C=C/CCl.
What is the InChIKey of (E)-4-chloro-N-(2-methylsulfonylethyl)but-2-en-1-amine?
The InChIKey is BRZLXYYLGQXIPS-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H14ClNO2S/c1-12(10,11)7-6-9-5-3-2-4-8/h2-3,9H,4-7H2,1H3/b3-2+.
What are the key properties of (E)-4-chloro-N-(2-methylsulfonylethyl)but-2-en-1-amine?
(E)-4-chloro-N-(2-methylsulfonylethyl)but-2-en-1-amine has a molecular weight of 211.71 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-(2-methylsulfonylethyl)but-2-en-1-amine is sourced from PubChem (CID 81429929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).