N-(2-chloroethyl)-4-ethylsulfonyl-N-propylaniline

C13H20ClNO2S — CID 63392046

IUPACN-(2-chloroethyl)-4-ethylsulfonyl-N-propylaniline
SMILESCCCN(CCCl)c1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C13H20ClNO2S/c1-3-10-15(11-9-14)12-5-7-13(8-6-12)18(16,17)4-2/h5-8H,3-4,9-11H2,1-2H3
InChIKeyGAUIWJHXLWFIFH-UHFFFAOYSA-N
MW289.83 g/mol
LogP2.94
Rot. Bonds7

About N-(2-chloroethyl)-4-ethylsulfonyl-N-propylaniline

N-(2-chloroethyl)-4-ethylsulfonyl-N-propylaniline (PubChem CID 63392046) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is N-(2-chloroethyl)-4-ethylsulfonyl-N-propylaniline.

Molecular Properties

Compound NameN-(2-chloroethyl)-4-ethylsulfonyl-N-propylaniline
PubChem CID63392046
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC NameN-(2-chloroethyl)-4-ethylsulfonyl-N-propylaniline
SMILESCCCN(CCCl)c1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C13H20ClNO2S/c1-3-10-15(11-9-14)12-5-7-13(8-6-12)18(16,17)4-2/h5-8H,3-4,9-11H2,1-2H3
InChIKeyGAUIWJHXLWFIFH-UHFFFAOYSA-N
XLogP2.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-4-methylsulfonyl-N-propylaniline
CID 55184252
2-(4-ethylsulfonyl-N-propylanilino)ethanol
CID 61425669
1-N,1-N,4-N,4-N-tetrapropylbenzene-1,4-diamine
CID 70004923
2-(N-butyl-4-ethylsulfonylanilino)acetic acid
CID 18972370
N'-(4-ethylsulfonylphenyl)-N'-(2-methoxyethyl)propane-1,3-diamine
CID 63287115
N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide
CID 14613
3-amino-3-[4-[2-chloroethyl(propyl)amino]phenyl]propanoic acid
CID 59189683
N,N-bis(2-chloroethyl)-4-propylsulfanylaniline
CID 10779964
N'-(4-ethylsulfonylphenyl)-N'-methyl-N-propylethane-1,2-diamine
CID 62591786
4-butoxy-N,N-bis(2-chloroethyl)aniline;hydrochloride
CID 23620080
N-[4-(dipropylamino)phenyl]propane-1-sulfonamide
CID 112985658
N-[4-[2-chloroethyl(propyl)sulfamoyl]phenyl]acetamide
CID 63397159

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-4-ethylsulfonyl-N-propylaniline?
The IUPAC name of N-(2-chloroethyl)-4-ethylsulfonyl-N-propylaniline (CID 63392046) is N-(2-chloroethyl)-4-ethylsulfonyl-N-propylaniline.
What is the SMILES notation for N-(2-chloroethyl)-4-ethylsulfonyl-N-propylaniline?
The canonical SMILES for N-(2-chloroethyl)-4-ethylsulfonyl-N-propylaniline is CCCN(CCCl)c1ccc(S(=O)(=O)CC)cc1.
What is the InChIKey of N-(2-chloroethyl)-4-ethylsulfonyl-N-propylaniline?
The InChIKey is GAUIWJHXLWFIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-3-10-15(11-9-14)12-5-7-13(8-6-12)18(16,17)4-2/h5-8H,3-4,9-11H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-4-ethylsulfonyl-N-propylaniline?
N-(2-chloroethyl)-4-ethylsulfonyl-N-propylaniline has a molecular weight of 289.83 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-4-ethylsulfonyl-N-propylaniline is sourced from PubChem (CID 63392046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).