N-(2-tert-butylsulfonylethyl)-1-(3-chlorophenyl)ethanamine

C14H22ClNO2S — CID 103710330

IUPACN-(2-tert-butylsulfonylethyl)-1-(3-chlorophenyl)ethanamine
SMILESCC(NCCS(=O)(=O)C(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C14H22ClNO2S/c1-11(12-6-5-7-13(15)10-12)16-8-9-19(17,18)14(2,3)4/h5-7,10-11,16H,8-9H2,1-4H3
InChIKeyVGKKYWBWWISMDT-UHFFFAOYSA-N
MW303.86 g/mol
LogP3.20
Rot. Bonds5

About N-(2-tert-butylsulfonylethyl)-1-(3-chlorophenyl)ethanamine

N-(2-tert-butylsulfonylethyl)-1-(3-chlorophenyl)ethanamine (PubChem CID 103710330) has the molecular formula C14H22ClNO2S and a molecular weight of 303.86 g/mol. Its IUPAC name is N-(2-tert-butylsulfonylethyl)-1-(3-chlorophenyl)ethanamine.

Molecular Properties

Compound NameN-(2-tert-butylsulfonylethyl)-1-(3-chlorophenyl)ethanamine
PubChem CID103710330
Molecular FormulaC14H22ClNO2S
Molecular Weight303.86 g/mol
Exact Mass303.11
IUPAC NameN-(2-tert-butylsulfonylethyl)-1-(3-chlorophenyl)ethanamine
SMILESCC(NCCS(=O)(=O)C(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C14H22ClNO2S/c1-11(12-6-5-7-13(15)10-12)16-8-9-19(17,18)14(2,3)4/h5-7,10-11,16H,8-9H2,1-4H3
InChIKeyVGKKYWBWWISMDT-UHFFFAOYSA-N
XLogP3.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.86
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 81366429
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
CID 81372354
N-[(1R)-1-(3-chlorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 30071409
3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]propan-1-ol
CID 28715339
(1R)-1-(3-chlorophenyl)-N-(2-cyclopropylethyl)ethanamine
CID 81371851
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpentan-1-amine
CID 83155903
N-[1-(3-chlorophenyl)ethyl]-2,2-dimethylbutan-1-amine
CID 103460838
N-[(1R)-1-(3-chlorophenyl)ethyl]-4,4-dimethylpent-2-yn-1-amine
CID 114189892
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-phenylbutan-1-amine
CID 81366439
N-[1-(3-chlorophenyl)ethyl]-3-phenylbutan-1-amine
CID 63420298
(1S)-1-(3-chlorophenyl)-N-(2-ethylsulfanylethyl)ethanamine
CID 104863374
[1-(3-chlorophenyl)ethylamino]methanethiol
CID 88942824

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfonylethyl)-1-(3-chlorophenyl)ethanamine?
The IUPAC name of N-(2-tert-butylsulfonylethyl)-1-(3-chlorophenyl)ethanamine (CID 103710330) is N-(2-tert-butylsulfonylethyl)-1-(3-chlorophenyl)ethanamine.
What is the SMILES notation for N-(2-tert-butylsulfonylethyl)-1-(3-chlorophenyl)ethanamine?
The canonical SMILES for N-(2-tert-butylsulfonylethyl)-1-(3-chlorophenyl)ethanamine is CC(NCCS(=O)(=O)C(C)(C)C)c1cccc(Cl)c1.
What is the InChIKey of N-(2-tert-butylsulfonylethyl)-1-(3-chlorophenyl)ethanamine?
The InChIKey is VGKKYWBWWISMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2S/c1-11(12-6-5-7-13(15)10-12)16-8-9-19(17,18)14(2,3)4/h5-7,10-11,16H,8-9H2,1-4H3.
What are the key properties of N-(2-tert-butylsulfonylethyl)-1-(3-chlorophenyl)ethanamine?
N-(2-tert-butylsulfonylethyl)-1-(3-chlorophenyl)ethanamine has a molecular weight of 303.86 g/mol, XLogP of 3.20, 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)-1-(3-chlorophenyl)ethanamine is sourced from PubChem (CID 103710330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).