2-(2-chloroethylsulfonyl)-N-ethylpropan-1-amine

C7H16ClNO2S — CID 19078140

IUPAC2-(2-chloroethylsulfonyl)-N-ethylpropan-1-amine
SMILESCCNCC(C)S(=O)(=O)CCCl
InChIInChI=1S/C7H16ClNO2S/c1-3-9-6-7(2)12(10,11)5-4-8/h7,9H,3-6H2,1-2H3
InChIKeyCDEMTYPJMLURTD-UHFFFAOYSA-N
MW213.73 g/mol
LogP0.64
Rot. Bonds6

About 2-(2-chloroethylsulfonyl)-N-ethylpropan-1-amine

2-(2-chloroethylsulfonyl)-N-ethylpropan-1-amine (PubChem CID 19078140) has the molecular formula C7H16ClNO2S and a molecular weight of 213.73 g/mol. Its IUPAC name is 2-(2-chloroethylsulfonyl)-N-ethylpropan-1-amine.

Molecular Properties

Compound Name2-(2-chloroethylsulfonyl)-N-ethylpropan-1-amine
PubChem CID19078140
Molecular FormulaC7H16ClNO2S
Molecular Weight213.73 g/mol
Exact Mass213.06
IUPAC Name2-(2-chloroethylsulfonyl)-N-ethylpropan-1-amine
SMILESCCNCC(C)S(=O)(=O)CCCl
InChIInChI=1S/C7H16ClNO2S/c1-3-9-6-7(2)12(10,11)5-4-8/h7,9H,3-6H2,1-2H3
InChIKeyCDEMTYPJMLURTD-UHFFFAOYSA-N
XLogP0.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.73
LogP ≤ 50.64
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 2-(2-chloroethylsulfonyl)-N-ethylpropan-1-amine?
The IUPAC name of 2-(2-chloroethylsulfonyl)-N-ethylpropan-1-amine (CID 19078140) is 2-(2-chloroethylsulfonyl)-N-ethylpropan-1-amine.
What is the SMILES notation for 2-(2-chloroethylsulfonyl)-N-ethylpropan-1-amine?
The canonical SMILES for 2-(2-chloroethylsulfonyl)-N-ethylpropan-1-amine is CCNCC(C)S(=O)(=O)CCCl.
What is the InChIKey of 2-(2-chloroethylsulfonyl)-N-ethylpropan-1-amine?
The InChIKey is CDEMTYPJMLURTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16ClNO2S/c1-3-9-6-7(2)12(10,11)5-4-8/h7,9H,3-6H2,1-2H3.
What are the key properties of 2-(2-chloroethylsulfonyl)-N-ethylpropan-1-amine?
2-(2-chloroethylsulfonyl)-N-ethylpropan-1-amine has a molecular weight of 213.73 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethylsulfonyl)-N-ethylpropan-1-amine is sourced from PubChem (CID 19078140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).