N-(2-bromoethyl)-N-cyclopentyl-2-methylsulfonylaniline

C14H20BrNO2S — CID 80669660

IUPACN-(2-bromoethyl)-N-cyclopentyl-2-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccccc1N(CCBr)C1CCCC1
InChIInChI=1S/C14H20BrNO2S/c1-19(17,18)14-9-5-4-8-13(14)16(11-10-15)12-6-2-3-7-12/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3
InChIKeyAWYJRENBIMPKQX-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.23
Rot. Bonds5

About N-(2-bromoethyl)-N-cyclopentyl-2-methylsulfonylaniline

N-(2-bromoethyl)-N-cyclopentyl-2-methylsulfonylaniline (PubChem CID 80669660) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclopentyl-2-methylsulfonylaniline.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclopentyl-2-methylsulfonylaniline
PubChem CID80669660
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC NameN-(2-bromoethyl)-N-cyclopentyl-2-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccccc1N(CCBr)C1CCCC1
InChIInChI=1S/C14H20BrNO2S/c1-19(17,18)14-9-5-4-8-13(14)16(11-10-15)12-6-2-3-7-12/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3
InChIKeyAWYJRENBIMPKQX-UHFFFAOYSA-N
XLogP3.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.23
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'-cyclohexyl-N'-(2-methylsulfonylphenyl)propane-1,3-diamine
CID 60870635
N-(3-chloropropyl)-N-cyclobutyl-2-methylsulfonylaniline
CID 102871484
N-cyclopropyl-2-methylsulfonyl-N-(piperidin-2-ylmethyl)aniline
CID 106641104
N-(2-chloroethyl)-N-cyclohexyl-2-ethylsulfonylaniline
CID 63388274
N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylaniline
CID 80671892
N'-cyclohexyl-N'-(2-ethylsulfonylphenyl)ethane-1,2-diamine
CID 63765668
2-[3-aminopropyl(cyclobutyl)amino]benzenesulfonamide
CID 102874536
N-benzyl-N-(2-bromoethyl)-2-methylsulfonylaniline
CID 80675061
N-(5-bromopentyl)-N-methyl-2-methylsulfonylaniline
CID 107205127
N-(3-chloropropyl)-N-cyclobutyl-2-propylsulfonylaniline
CID 102871385
N'-cyclopropyl-N'-(2-ethylsulfonylphenyl)ethane-1,2-diamine
CID 63759021
2-(2-amino-N-cyclopropyl-3-methylsulfonylanilino)ethanol
CID 82002580

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-cyclopentyl-2-methylsulfonylaniline?
The IUPAC name of N-(2-bromoethyl)-N-cyclopentyl-2-methylsulfonylaniline (CID 80669660) is N-(2-bromoethyl)-N-cyclopentyl-2-methylsulfonylaniline.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclopentyl-2-methylsulfonylaniline?
The canonical SMILES for N-(2-bromoethyl)-N-cyclopentyl-2-methylsulfonylaniline is CS(=O)(=O)c1ccccc1N(CCBr)C1CCCC1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclopentyl-2-methylsulfonylaniline?
The InChIKey is AWYJRENBIMPKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-19(17,18)14-9-5-4-8-13(14)16(11-10-15)12-6-2-3-7-12/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-cyclopentyl-2-methylsulfonylaniline?
N-(2-bromoethyl)-N-cyclopentyl-2-methylsulfonylaniline has a molecular weight of 346.29 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclopentyl-2-methylsulfonylaniline is sourced from PubChem (CID 80669660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).