N-(2-tert-butylsulfonylethyl)-2-(2,6-difluorophenyl)-2-methylcyclopropan-1-amine

C16H23F2NO2S — CID 167843618

IUPACN-(2-tert-butylsulfonylethyl)-2-(2,6-difluorophenyl)-2-methylcyclopropan-1-amine
SMILESCC1(c2c(F)cccc2F)CC1NCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C16H23F2NO2S/c1-15(2,3)22(20,21)9-8-19-13-10-16(13,4)14-11(17)6-5-7-12(14)18/h5-7,13,19H,8-10H2,1-4H3
InChIKeyDUSRVIUWRGLGBO-UHFFFAOYSA-N
MW331.43 g/mol
LogP2.80
Rot. Bonds5

About N-(2-tert-butylsulfonylethyl)-2-(2,6-difluorophenyl)-2-methylcyclopropan-1-amine

N-(2-tert-butylsulfonylethyl)-2-(2,6-difluorophenyl)-2-methylcyclopropan-1-amine (PubChem CID 167843618) has the molecular formula C16H23F2NO2S and a molecular weight of 331.43 g/mol. Its IUPAC name is N-(2-tert-butylsulfonylethyl)-2-(2,6-difluorophenyl)-2-methylcyclopropan-1-amine.

Molecular Properties

Compound NameN-(2-tert-butylsulfonylethyl)-2-(2,6-difluorophenyl)-2-methylcyclopropan-1-amine
PubChem CID167843618
Molecular FormulaC16H23F2NO2S
Molecular Weight331.43 g/mol
Exact Mass331.14
IUPAC NameN-(2-tert-butylsulfonylethyl)-2-(2,6-difluorophenyl)-2-methylcyclopropan-1-amine
SMILESCC1(c2c(F)cccc2F)CC1NCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C16H23F2NO2S/c1-15(2,3)22(20,21)9-8-19-13-10-16(13,4)14-11(17)6-5-7-12(14)18/h5-7,13,19H,8-10H2,1-4H3
InChIKeyDUSRVIUWRGLGBO-UHFFFAOYSA-N
XLogP2.80
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfonylethyl)-2-(2,6-difluorophenyl)-2-methylcyclopropan-1-amine?
The IUPAC name of N-(2-tert-butylsulfonylethyl)-2-(2,6-difluorophenyl)-2-methylcyclopropan-1-amine (CID 167843618) is N-(2-tert-butylsulfonylethyl)-2-(2,6-difluorophenyl)-2-methylcyclopropan-1-amine.
What is the SMILES notation for N-(2-tert-butylsulfonylethyl)-2-(2,6-difluorophenyl)-2-methylcyclopropan-1-amine?
The canonical SMILES for N-(2-tert-butylsulfonylethyl)-2-(2,6-difluorophenyl)-2-methylcyclopropan-1-amine is CC1(c2c(F)cccc2F)CC1NCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of N-(2-tert-butylsulfonylethyl)-2-(2,6-difluorophenyl)-2-methylcyclopropan-1-amine?
The InChIKey is DUSRVIUWRGLGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO2S/c1-15(2,3)22(20,21)9-8-19-13-10-16(13,4)14-11(17)6-5-7-12(14)18/h5-7,13,19H,8-10H2,1-4H3.
What are the key properties of N-(2-tert-butylsulfonylethyl)-2-(2,6-difluorophenyl)-2-methylcyclopropan-1-amine?
N-(2-tert-butylsulfonylethyl)-2-(2,6-difluorophenyl)-2-methylcyclopropan-1-amine has a molecular weight of 331.43 g/mol, XLogP of 2.80, 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-(2,6-difluorophenyl)-2-methylcyclopropan-1-amine is sourced from PubChem (CID 167843618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).