N-[1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethyl]-2-methylpropane-2-sulfinamide

C16H25F2NO2S — CID 87426573

IUPACN-[1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCc1cc(C(C)NS(=O)C(C)(C)C)cc(C)c1OCC(F)F
InChIInChI=1S/C16H25F2NO2S/c1-10-7-13(12(3)19-22(20)16(4,5)6)8-11(2)15(10)21-9-14(17)18/h7-8,12,14,19H,9H2,1-6H3
InChIKeyXOEOQMWCXRPYSB-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.06
Rot. Bonds6

About N-[1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethyl]-2-methylpropane-2-sulfinamide

N-[1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 87426573) has the molecular formula C16H25F2NO2S and a molecular weight of 333.44 g/mol. Its IUPAC name is N-[1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID87426573
Molecular FormulaC16H25F2NO2S
Molecular Weight333.44 g/mol
Exact Mass333.16
IUPAC NameN-[1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCc1cc(C(C)NS(=O)C(C)(C)C)cc(C)c1OCC(F)F
InChIInChI=1S/C16H25F2NO2S/c1-10-7-13(12(3)19-22(20)16(4,5)6)8-11(2)15(10)21-9-14(17)18/h7-8,12,14,19H,9H2,1-6H3
InChIKeyXOEOQMWCXRPYSB-UHFFFAOYSA-N
XLogP4.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethyl]-2-methylpropane-2-sulfinamide (CID 87426573) is N-[1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethyl]-2-methylpropane-2-sulfinamide is Cc1cc(C(C)NS(=O)C(C)(C)C)cc(C)c1OCC(F)F.
What is the InChIKey of N-[1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is XOEOQMWCXRPYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2NO2S/c1-10-7-13(12(3)19-22(20)16(4,5)6)8-11(2)15(10)21-9-14(17)18/h7-8,12,14,19H,9H2,1-6H3.
What are the key properties of N-[1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethyl]-2-methylpropane-2-sulfinamide?
N-[1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 333.44 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 87426573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).