N-(2-chloroethyl)-2-ethylsulfonyl-N-propan-2-ylaniline

C13H20ClNO2S — CID 63392102

IUPACN-(2-chloroethyl)-2-ethylsulfonyl-N-propan-2-ylaniline
SMILESCCS(=O)(=O)c1ccccc1N(CCCl)C(C)C
InChIInChI=1S/C13H20ClNO2S/c1-4-18(16,17)13-8-6-5-7-12(13)15(10-9-14)11(2)3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyNWWIDSCDDSTJIM-UHFFFAOYSA-N
MW289.83 g/mol
LogP2.93
Rot. Bonds6

About N-(2-chloroethyl)-2-ethylsulfonyl-N-propan-2-ylaniline

N-(2-chloroethyl)-2-ethylsulfonyl-N-propan-2-ylaniline (PubChem CID 63392102) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is N-(2-chloroethyl)-2-ethylsulfonyl-N-propan-2-ylaniline.

Molecular Properties

Compound NameN-(2-chloroethyl)-2-ethylsulfonyl-N-propan-2-ylaniline
PubChem CID63392102
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC NameN-(2-chloroethyl)-2-ethylsulfonyl-N-propan-2-ylaniline
SMILESCCS(=O)(=O)c1ccccc1N(CCCl)C(C)C
InChIInChI=1S/C13H20ClNO2S/c1-4-18(16,17)13-8-6-5-7-12(13)15(10-9-14)11(2)3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyNWWIDSCDDSTJIM-UHFFFAOYSA-N
XLogP2.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 52.93
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 N-(2-chloroethyl)-2-ethylsulfonyl-N-propan-2-ylaniline?
The IUPAC name of N-(2-chloroethyl)-2-ethylsulfonyl-N-propan-2-ylaniline (CID 63392102) is N-(2-chloroethyl)-2-ethylsulfonyl-N-propan-2-ylaniline.
What is the SMILES notation for N-(2-chloroethyl)-2-ethylsulfonyl-N-propan-2-ylaniline?
The canonical SMILES for N-(2-chloroethyl)-2-ethylsulfonyl-N-propan-2-ylaniline is CCS(=O)(=O)c1ccccc1N(CCCl)C(C)C.
What is the InChIKey of N-(2-chloroethyl)-2-ethylsulfonyl-N-propan-2-ylaniline?
The InChIKey is NWWIDSCDDSTJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-4-18(16,17)13-8-6-5-7-12(13)15(10-9-14)11(2)3/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of N-(2-chloroethyl)-2-ethylsulfonyl-N-propan-2-ylaniline?
N-(2-chloroethyl)-2-ethylsulfonyl-N-propan-2-ylaniline has a molecular weight of 289.83 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2-ethylsulfonyl-N-propan-2-ylaniline is sourced from PubChem (CID 63392102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).