N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylaniline

C14H20ClNO2S — CID 63388693

IUPACN-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(N(CCCl)C2CCCC2)cc1
InChIInChI=1S/C14H20ClNO2S/c1-19(17,18)14-8-6-13(7-9-14)16(11-10-15)12-4-2-3-5-12/h6-9,12H,2-5,10-11H2,1H3
InChIKeyJYMYGKZWHMZHFY-UHFFFAOYSA-N
MW301.84 g/mol
LogP3.08
Rot. Bonds5

About N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylaniline

N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylaniline (PubChem CID 63388693) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylaniline
PubChem CID63388693
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC NameN-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(N(CCCl)C2CCCC2)cc1
InChIInChI=1S/C14H20ClNO2S/c1-19(17,18)14-8-6-13(7-9-14)16(11-10-15)12-4-2-3-5-12/h6-9,12H,2-5,10-11H2,1H3
InChIKeyJYMYGKZWHMZHFY-UHFFFAOYSA-N
XLogP3.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 53.08
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

4-[2-chloroethyl(cyclopropyl)amino]-N,N-dimethylbenzenesulfonamide
CID 63389826
2-(N-cyclopentyl-4-methylsulfonylanilino)acetic acid
CID 60840698
N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylbenzamide
CID 63391222
N-(2-chloroethyl)-N-cyclopropyl-4-methylsulfonylbenzamide
CID 63394709
N-(2-chloroethyl)-4-methylsulfonyl-N-propylaniline
CID 55184252
N-[2-[cyclopentyl(methyl)amino]ethyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 131929134
2-(N-cyclopentyl-4-ethylsulfonylanilino)acetic acid
CID 60838152
N-(3-chloropropyl)-N-cyclobutyl-2-methylsulfonylaniline
CID 102871484
N-(2-chloroethyl)-N-cyclohexyl-2-ethylsulfonylaniline
CID 63388274
2-(N-methyl-4-methylsulfonylanilino)cyclohexan-1-ol
CID 102635903
2-[N-cyclopentyl-4-(methylsulfamoyl)anilino]acetic acid
CID 60838327
N-(2-aminoethyl)-N-cyclobutyl-4-methylsulfonylbenzamide
CID 102874024

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylaniline?
The IUPAC name of N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylaniline (CID 63388693) is N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylaniline.
What is the SMILES notation for N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylaniline?
The canonical SMILES for N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylaniline is CS(=O)(=O)c1ccc(N(CCCl)C2CCCC2)cc1.
What is the InChIKey of N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylaniline?
The InChIKey is JYMYGKZWHMZHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2S/c1-19(17,18)14-8-6-13(7-9-14)16(11-10-15)12-4-2-3-5-12/h6-9,12H,2-5,10-11H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylaniline?
N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylaniline has a molecular weight of 301.84 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-cyclopentyl-4-methylsulfonylaniline is sourced from PubChem (CID 63388693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).