N-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine

C7H16ClNO2S — CID 19078145

IUPACN-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine
SMILESCCCNCCS(=O)(=O)CCCl
InChIInChI=1S/C7H16ClNO2S/c1-2-4-9-5-7-12(10,11)6-3-8/h9H,2-7H2,1H3
InChIKeyJTYZOLZSBJAMJN-UHFFFAOYSA-N
MW213.73 g/mol
LogP0.64
Rot. Bonds7

About N-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine

N-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine (PubChem CID 19078145) has the molecular formula C7H16ClNO2S and a molecular weight of 213.73 g/mol. Its IUPAC name is N-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine
PubChem CID19078145
Molecular FormulaC7H16ClNO2S
Molecular Weight213.73 g/mol
Exact Mass213.06
IUPAC NameN-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine
SMILESCCCNCCS(=O)(=O)CCCl
InChIInChI=1S/C7H16ClNO2S/c1-2-4-9-5-7-12(10,11)6-3-8/h9H,2-7H2,1H3
InChIKeyJTYZOLZSBJAMJN-UHFFFAOYSA-N
XLogP0.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine (CID 19078145) is N-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine is CCCNCCS(=O)(=O)CCCl.
What is the InChIKey of N-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine?
The InChIKey is JTYZOLZSBJAMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16ClNO2S/c1-2-4-9-5-7-12(10,11)6-3-8/h9H,2-7H2,1H3.
What are the key properties of N-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine?
N-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine has a molecular weight of 213.73 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroethylsulfonyl)ethyl]propan-1-amine is sourced from PubChem (CID 19078145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).