N-(3-chloropropyl)-N-cyclobutyl-2-methylsulfonylaniline

C14H20ClNO2S — CID 102871484

IUPACN-(3-chloropropyl)-N-cyclobutyl-2-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccccc1N(CCCCl)C1CCC1
InChIInChI=1S/C14H20ClNO2S/c1-19(17,18)14-9-3-2-8-13(14)16(11-5-10-15)12-6-4-7-12/h2-3,8-9,12H,4-7,10-11H2,1H3
InChIKeyHJXZPQKLZJUXCW-UHFFFAOYSA-N
MW301.84 g/mol
LogP3.08
Rot. Bonds6

About N-(3-chloropropyl)-N-cyclobutyl-2-methylsulfonylaniline

N-(3-chloropropyl)-N-cyclobutyl-2-methylsulfonylaniline (PubChem CID 102871484) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is N-(3-chloropropyl)-N-cyclobutyl-2-methylsulfonylaniline.

Molecular Properties

Compound NameN-(3-chloropropyl)-N-cyclobutyl-2-methylsulfonylaniline
PubChem CID102871484
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC NameN-(3-chloropropyl)-N-cyclobutyl-2-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccccc1N(CCCCl)C1CCC1
InChIInChI=1S/C14H20ClNO2S/c1-19(17,18)14-9-3-2-8-13(14)16(11-5-10-15)12-6-4-7-12/h2-3,8-9,12H,4-7,10-11H2,1H3
InChIKeyHJXZPQKLZJUXCW-UHFFFAOYSA-N
XLogP3.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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

N-(3-chloropropyl)-N-cyclobutyl-2-propylsulfonylaniline
CID 102871385
N'-cyclohexyl-N'-(2-methylsulfonylphenyl)propane-1,3-diamine
CID 60870635
N-(2-bromoethyl)-N-cyclopentyl-2-methylsulfonylaniline
CID 80669660
N-(2-chloroethyl)-N-cyclohexyl-2-ethylsulfonylaniline
CID 63388274
2-[3-aminopropyl(cyclobutyl)amino]benzenesulfonamide
CID 102874536
N'-cyclohexyl-N'-(2-ethylsulfonylphenyl)ethane-1,2-diamine
CID 63765668
N-cyclopropyl-2-methylsulfonyl-N-(piperidin-2-ylmethyl)aniline
CID 106641104
N'-cyclopropyl-N'-(2-ethylsulfonylphenyl)ethane-1,2-diamine
CID 63759021
2-(2-amino-N-cyclopropyl-3-methylsulfonylanilino)ethanol
CID 82002580
2-[cyclobutyl-(3-methylsulfonyl-2-pyridinyl)amino]ethanol
CID 102869029
2-[N-cyclobutyl-2-(difluoromethylsulfonyl)anilino]ethanol
CID 102868971
N-(3-chloropropyl)-N-cyclobutylpyrimidin-2-amine
CID 102871366

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-N-cyclobutyl-2-methylsulfonylaniline?
The IUPAC name of N-(3-chloropropyl)-N-cyclobutyl-2-methylsulfonylaniline (CID 102871484) is N-(3-chloropropyl)-N-cyclobutyl-2-methylsulfonylaniline.
What is the SMILES notation for N-(3-chloropropyl)-N-cyclobutyl-2-methylsulfonylaniline?
The canonical SMILES for N-(3-chloropropyl)-N-cyclobutyl-2-methylsulfonylaniline is CS(=O)(=O)c1ccccc1N(CCCCl)C1CCC1.
What is the InChIKey of N-(3-chloropropyl)-N-cyclobutyl-2-methylsulfonylaniline?
The InChIKey is HJXZPQKLZJUXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2S/c1-19(17,18)14-9-3-2-8-13(14)16(11-5-10-15)12-6-4-7-12/h2-3,8-9,12H,4-7,10-11H2,1H3.
What are the key properties of N-(3-chloropropyl)-N-cyclobutyl-2-methylsulfonylaniline?
N-(3-chloropropyl)-N-cyclobutyl-2-methylsulfonylaniline has a molecular weight of 301.84 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-N-cyclobutyl-2-methylsulfonylaniline is sourced from PubChem (CID 102871484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).