N-(2-tert-butylsulfonylethyl)-3,4-dichloroaniline

C12H17Cl2NO2S — CID 106723040

IUPACN-(2-tert-butylsulfonylethyl)-3,4-dichloroaniline
SMILESCC(C)(C)S(=O)(=O)CCNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H17Cl2NO2S/c1-12(2,3)18(16,17)7-6-15-9-4-5-10(13)11(14)8-9/h4-5,8,15H,6-7H2,1-3H3
InChIKeyOCCOCDPFWKJULD-UHFFFAOYSA-N
MW310.25 g/mol
LogP3.62
Rot. Bonds4

About N-(2-tert-butylsulfonylethyl)-3,4-dichloroaniline

N-(2-tert-butylsulfonylethyl)-3,4-dichloroaniline (PubChem CID 106723040) has the molecular formula C12H17Cl2NO2S and a molecular weight of 310.25 g/mol. Its IUPAC name is N-(2-tert-butylsulfonylethyl)-3,4-dichloroaniline.

Molecular Properties

Compound NameN-(2-tert-butylsulfonylethyl)-3,4-dichloroaniline
PubChem CID106723040
Molecular FormulaC12H17Cl2NO2S
Molecular Weight310.25 g/mol
Exact Mass309.04
IUPAC NameN-(2-tert-butylsulfonylethyl)-3,4-dichloroaniline
SMILESCC(C)(C)S(=O)(=O)CCNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H17Cl2NO2S/c1-12(2,3)18(16,17)7-6-15-9-4-5-10(13)11(14)8-9/h4-5,8,15H,6-7H2,1-3H3
InChIKeyOCCOCDPFWKJULD-UHFFFAOYSA-N
XLogP3.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(2-tert-butylsulfonylethyl)-3,4-dichloroaniline 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

3,4-dichloro-N-(3-ethylsulfonylpropyl)aniline
CID 65093988
4-bromo-N-(2-tert-butylsulfonylethyl)-3-methoxyaniline
CID 106724224
2-(3-chloro-4-methylanilino)ethanesulfonamide
CID 114384702
4-chloro-N-(2-methylsulfonylethyl)-3-(trifluoromethyl)aniline
CID 60721760
1-N-(3,4-dichlorophenyl)-2-methylpropane-1,2-diamine
CID 73013427
N-(2-tert-butylsulfonylethyl)-4-propan-2-yloxyaniline
CID 106723144
N-[4-[(3,4-dichloroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70939425
N-(2-tert-butylsulfonylethyl)thiophen-3-amine
CID 106723948
3,4-dichloro-N-(3-fluoropropyl)aniline
CID 81106053
N-(2-tert-butylsulfonylethyl)-1-(3-chlorophenyl)ethanamine
CID 103710330
N'-(3,4-dichlorophenyl)-N-propylethane-1,2-diamine
CID 54805609
tert-butyl 3-(3,4-dichloroanilino)propanoate
CID 66783246

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfonylethyl)-3,4-dichloroaniline?
The IUPAC name of N-(2-tert-butylsulfonylethyl)-3,4-dichloroaniline (CID 106723040) is N-(2-tert-butylsulfonylethyl)-3,4-dichloroaniline.
What is the SMILES notation for N-(2-tert-butylsulfonylethyl)-3,4-dichloroaniline?
The canonical SMILES for N-(2-tert-butylsulfonylethyl)-3,4-dichloroaniline is CC(C)(C)S(=O)(=O)CCNc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(2-tert-butylsulfonylethyl)-3,4-dichloroaniline?
The InChIKey is OCCOCDPFWKJULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NO2S/c1-12(2,3)18(16,17)7-6-15-9-4-5-10(13)11(14)8-9/h4-5,8,15H,6-7H2,1-3H3.
What are the key properties of N-(2-tert-butylsulfonylethyl)-3,4-dichloroaniline?
N-(2-tert-butylsulfonylethyl)-3,4-dichloroaniline has a molecular weight of 310.25 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfonylethyl)-3,4-dichloroaniline is sourced from PubChem (CID 106723040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).