N-(2-tert-butylsulfonylethyl)-2-(chloromethyl)aniline

C13H20ClNO2S — CID 106730990

IUPACN-(2-tert-butylsulfonylethyl)-2-(chloromethyl)aniline
SMILESCC(C)(C)S(=O)(=O)CCNc1ccccc1CCl
InChIInChI=1S/C13H20ClNO2S/c1-13(2,3)18(16,17)9-8-15-12-7-5-4-6-11(12)10-14/h4-7,15H,8-10H2,1-3H3
InChIKeyZCWSFVBWXDUFKL-UHFFFAOYSA-N
MW289.83 g/mol
LogP3.05
Rot. Bonds5

About N-(2-tert-butylsulfonylethyl)-2-(chloromethyl)aniline

N-(2-tert-butylsulfonylethyl)-2-(chloromethyl)aniline (PubChem CID 106730990) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is N-(2-tert-butylsulfonylethyl)-2-(chloromethyl)aniline.

Molecular Properties

Compound NameN-(2-tert-butylsulfonylethyl)-2-(chloromethyl)aniline
PubChem CID106730990
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC NameN-(2-tert-butylsulfonylethyl)-2-(chloromethyl)aniline
SMILESCC(C)(C)S(=O)(=O)CCNc1ccccc1CCl
InChIInChI=1S/C13H20ClNO2S/c1-13(2,3)18(16,17)9-8-15-12-7-5-4-6-11(12)10-14/h4-7,15H,8-10H2,1-3H3
InChIKeyZCWSFVBWXDUFKL-UHFFFAOYSA-N
XLogP3.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-N-(2-propan-2-ylsulfonylethyl)aniline
CID 106730988
2-(chloromethyl)-N-(2-propylsulfonylethyl)aniline
CID 106730989
2-(chloromethyl)-N-(3-methylsulfonylpropyl)aniline
CID 65023518
N-(2-tert-butylsulfonylethyl)-2-(difluoromethylsulfanyl)aniline
CID 106722976
N-(2-tert-butylsulfonylethyl)-2-(trifluoromethoxy)aniline
CID 106723035
2-tert-butylsulfonyl-N-[(2-ethylphenyl)methyl]ethanamine
CID 106723822
2-(chloromethyl)-N-(3-methoxy-3-methylbutyl)aniline
CID 103037176
2-(2-propylanilino)ethanesulfonamide
CID 114384948
N-benzyl-2-(chloromethyl)aniline
CID 15078992
N-[2-(chloromethyl)phenyl]-2,5-dimethylbenzenesulfonamide
CID 65031301
N-(2-tert-butylsulfonylethyl)-3,4-dichloroaniline
CID 106723040
N-[2-(chloromethyl)phenyl]-2,2-dimethylbutanamide
CID 114298325

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfonylethyl)-2-(chloromethyl)aniline?
The IUPAC name of N-(2-tert-butylsulfonylethyl)-2-(chloromethyl)aniline (CID 106730990) is N-(2-tert-butylsulfonylethyl)-2-(chloromethyl)aniline.
What is the SMILES notation for N-(2-tert-butylsulfonylethyl)-2-(chloromethyl)aniline?
The canonical SMILES for N-(2-tert-butylsulfonylethyl)-2-(chloromethyl)aniline is CC(C)(C)S(=O)(=O)CCNc1ccccc1CCl.
What is the InChIKey of N-(2-tert-butylsulfonylethyl)-2-(chloromethyl)aniline?
The InChIKey is ZCWSFVBWXDUFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-13(2,3)18(16,17)9-8-15-12-7-5-4-6-11(12)10-14/h4-7,15H,8-10H2,1-3H3.
What are the key properties of N-(2-tert-butylsulfonylethyl)-2-(chloromethyl)aniline?
N-(2-tert-butylsulfonylethyl)-2-(chloromethyl)aniline has a molecular weight of 289.83 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfonylethyl)-2-(chloromethyl)aniline is sourced from PubChem (CID 106730990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).