4,6-dichloro-N-(4-methylsulfonylbutan-2-yl)-2,3-dihydro-1H-inden-1-amine

C14H19Cl2NO2S — CID 75434117

IUPAC4,6-dichloro-N-(4-methylsulfonylbutan-2-yl)-2,3-dihydro-1H-inden-1-amine
SMILESCC(CCS(C)(=O)=O)NC1CCc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C14H19Cl2NO2S/c1-9(5-6-20(2,18)19)17-14-4-3-11-12(14)7-10(15)8-13(11)16/h7-9,14,17H,3-6H2,1-2H3
InChIKeyOIEOTHDROUNGDE-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.39
Rot. Bonds5

About 4,6-dichloro-N-(4-methylsulfonylbutan-2-yl)-2,3-dihydro-1H-inden-1-amine

4,6-dichloro-N-(4-methylsulfonylbutan-2-yl)-2,3-dihydro-1H-inden-1-amine (PubChem CID 75434117) has the molecular formula C14H19Cl2NO2S and a molecular weight of 336.28 g/mol. Its IUPAC name is 4,6-dichloro-N-(4-methylsulfonylbutan-2-yl)-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name4,6-dichloro-N-(4-methylsulfonylbutan-2-yl)-2,3-dihydro-1H-inden-1-amine
PubChem CID75434117
Molecular FormulaC14H19Cl2NO2S
Molecular Weight336.28 g/mol
Exact Mass335.05
IUPAC Name4,6-dichloro-N-(4-methylsulfonylbutan-2-yl)-2,3-dihydro-1H-inden-1-amine
SMILESCC(CCS(C)(=O)=O)NC1CCc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C14H19Cl2NO2S/c1-9(5-6-20(2,18)19)17-14-4-3-11-12(14)7-10(15)8-13(11)16/h7-9,14,17H,3-6H2,1-2H3
InChIKeyOIEOTHDROUNGDE-UHFFFAOYSA-N
XLogP3.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-N-(4-methylsulfonylbutan-2-yl)-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of 4,6-dichloro-N-(4-methylsulfonylbutan-2-yl)-2,3-dihydro-1H-inden-1-amine (CID 75434117) is 4,6-dichloro-N-(4-methylsulfonylbutan-2-yl)-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for 4,6-dichloro-N-(4-methylsulfonylbutan-2-yl)-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for 4,6-dichloro-N-(4-methylsulfonylbutan-2-yl)-2,3-dihydro-1H-inden-1-amine is CC(CCS(C)(=O)=O)NC1CCc2c(Cl)cc(Cl)cc21.
What is the InChIKey of 4,6-dichloro-N-(4-methylsulfonylbutan-2-yl)-2,3-dihydro-1H-inden-1-amine?
The InChIKey is OIEOTHDROUNGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2S/c1-9(5-6-20(2,18)19)17-14-4-3-11-12(14)7-10(15)8-13(11)16/h7-9,14,17H,3-6H2,1-2H3.
What are the key properties of 4,6-dichloro-N-(4-methylsulfonylbutan-2-yl)-2,3-dihydro-1H-inden-1-amine?
4,6-dichloro-N-(4-methylsulfonylbutan-2-yl)-2,3-dihydro-1H-inden-1-amine has a molecular weight of 336.28 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-N-(4-methylsulfonylbutan-2-yl)-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 75434117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).