3-(2-chloroethylsulfonyl)-N,N-diethylaniline

C12H18ClNO2S — CID 54283713

IUPAC3-(2-chloroethylsulfonyl)-N,N-diethylaniline
SMILESCCN(CC)c1cccc(S(=O)(=O)CCCl)c1
InChIInChI=1S/C12H18ClNO2S/c1-3-14(4-2)11-6-5-7-12(10-11)17(15,16)9-8-13/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyRSPMXXGTMODQNA-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.55
Rot. Bonds6

About 3-(2-chloroethylsulfonyl)-N,N-diethylaniline

3-(2-chloroethylsulfonyl)-N,N-diethylaniline (PubChem CID 54283713) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 3-(2-chloroethylsulfonyl)-N,N-diethylaniline.

Molecular Properties

Compound Name3-(2-chloroethylsulfonyl)-N,N-diethylaniline
PubChem CID54283713
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name3-(2-chloroethylsulfonyl)-N,N-diethylaniline
SMILESCCN(CC)c1cccc(S(=O)(=O)CCCl)c1
InChIInChI=1S/C12H18ClNO2S/c1-3-14(4-2)11-6-5-7-12(10-11)17(15,16)9-8-13/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyRSPMXXGTMODQNA-UHFFFAOYSA-N
XLogP2.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.55
H-Bond Donors ≤ 50
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 3-(2-chloroethylsulfonyl)-N,N-diethylaniline?
The IUPAC name of 3-(2-chloroethylsulfonyl)-N,N-diethylaniline (CID 54283713) is 3-(2-chloroethylsulfonyl)-N,N-diethylaniline.
What is the SMILES notation for 3-(2-chloroethylsulfonyl)-N,N-diethylaniline?
The canonical SMILES for 3-(2-chloroethylsulfonyl)-N,N-diethylaniline is CCN(CC)c1cccc(S(=O)(=O)CCCl)c1.
What is the InChIKey of 3-(2-chloroethylsulfonyl)-N,N-diethylaniline?
The InChIKey is RSPMXXGTMODQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-3-14(4-2)11-6-5-7-12(10-11)17(15,16)9-8-13/h5-7,10H,3-4,8-9H2,1-2H3.
What are the key properties of 3-(2-chloroethylsulfonyl)-N,N-diethylaniline?
3-(2-chloroethylsulfonyl)-N,N-diethylaniline has a molecular weight of 275.80 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethylsulfonyl)-N,N-diethylaniline is sourced from PubChem (CID 54283713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).