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

C16H24ClNO2S — CID 102871385

IUPACN-(3-chloropropyl)-N-cyclobutyl-2-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccccc1N(CCCCl)C1CCC1
InChIInChI=1S/C16H24ClNO2S/c1-2-13-21(19,20)16-10-4-3-9-15(16)18(12-6-11-17)14-7-5-8-14/h3-4,9-10,14H,2,5-8,11-13H2,1H3
InChIKeyLNDNHPIINHMIGB-UHFFFAOYSA-N
MW329.89 g/mol
LogP3.86
Rot. Bonds8

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

N-(3-chloropropyl)-N-cyclobutyl-2-propylsulfonylaniline (PubChem CID 102871385) has the molecular formula C16H24ClNO2S and a molecular weight of 329.89 g/mol. Its IUPAC name is N-(3-chloropropyl)-N-cyclobutyl-2-propylsulfonylaniline.

Molecular Properties

Compound NameN-(3-chloropropyl)-N-cyclobutyl-2-propylsulfonylaniline
PubChem CID102871385
Molecular FormulaC16H24ClNO2S
Molecular Weight329.89 g/mol
Exact Mass329.12
IUPAC NameN-(3-chloropropyl)-N-cyclobutyl-2-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccccc1N(CCCCl)C1CCC1
InChIInChI=1S/C16H24ClNO2S/c1-2-13-21(19,20)16-10-4-3-9-15(16)18(12-6-11-17)14-7-5-8-14/h3-4,9-10,14H,2,5-8,11-13H2,1H3
InChIKeyLNDNHPIINHMIGB-UHFFFAOYSA-N
XLogP3.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.89
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-chloropropyl)-N-cyclobutyl-2-propylsulfonylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloropropyl)-N-cyclobutyl-2-methylsulfonylaniline
CID 102871484
N-(2-chloroethyl)-N-cyclohexyl-2-ethylsulfonylaniline
CID 63388274
N-(3-chloropropyl)-N-propan-2-yl-2-propylsulfonylaniline
CID 63388397
N'-cyclohexyl-N'-(2-ethylsulfonylphenyl)ethane-1,2-diamine
CID 63765668
N'-cyclopropyl-N'-(2-ethylsulfonylphenyl)ethane-1,2-diamine
CID 63759021
2-[3-aminopropyl(cyclobutyl)amino]benzenesulfonamide
CID 102874536
N'-cyclohexyl-N'-(2-methylsulfonylphenyl)propane-1,3-diamine
CID 60870635
N-(2-bromoethyl)-N-cyclopentyl-2-methylsulfonylaniline
CID 80669660
2-[2-aminoethyl(cyclobutyl)amino]-N-propylbenzenesulfonamide
CID 102874822
N-(2-ethylsulfonylphenyl)-N-propylpyrrolidin-3-amine
CID 63304180
2-(3-chloropropyl)-1-(2-propylsulfonylphenyl)pyrrolidine
CID 63389913
N-(3-chloropropyl)-N-cyclobutylpropane-1-sulfonamide
CID 102873426

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-N-cyclobutyl-2-propylsulfonylaniline?
The IUPAC name of N-(3-chloropropyl)-N-cyclobutyl-2-propylsulfonylaniline (CID 102871385) is N-(3-chloropropyl)-N-cyclobutyl-2-propylsulfonylaniline.
What is the SMILES notation for N-(3-chloropropyl)-N-cyclobutyl-2-propylsulfonylaniline?
The canonical SMILES for N-(3-chloropropyl)-N-cyclobutyl-2-propylsulfonylaniline is CCCS(=O)(=O)c1ccccc1N(CCCCl)C1CCC1.
What is the InChIKey of N-(3-chloropropyl)-N-cyclobutyl-2-propylsulfonylaniline?
The InChIKey is LNDNHPIINHMIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2S/c1-2-13-21(19,20)16-10-4-3-9-15(16)18(12-6-11-17)14-7-5-8-14/h3-4,9-10,14H,2,5-8,11-13H2,1H3.
What are the key properties of N-(3-chloropropyl)-N-cyclobutyl-2-propylsulfonylaniline?
N-(3-chloropropyl)-N-cyclobutyl-2-propylsulfonylaniline has a molecular weight of 329.89 g/mol, XLogP of 3.86, 8 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-propylsulfonylaniline is sourced from PubChem (CID 102871385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).