N-[(2S)-2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methoxyethanesulfonamide

C13H20F2N2O3S — CID 95628680

IUPACN-[(2S)-2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methoxyethanesulfonamide
SMILESCOCCS(=O)(=O)NC[C@H](c1c(F)cccc1F)N(C)C
InChIInChI=1S/C13H20F2N2O3S/c1-17(2)12(9-16-21(18,19)8-7-20-3)13-10(14)5-4-6-11(13)15/h4-6,12,16H,7-9H2,1-3H3/t12-/m1/s1
InChIKeyIJHWKXOYRWCDHT-GFCCVEGCSA-N
MW322.38 g/mol
LogP1.13
Rot. Bonds8

About N-[(2S)-2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methoxyethanesulfonamide

N-[(2S)-2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methoxyethanesulfonamide (PubChem CID 95628680) has the molecular formula C13H20F2N2O3S and a molecular weight of 322.38 g/mol. Its IUPAC name is N-[(2S)-2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methoxyethanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methoxyethanesulfonamide
PubChem CID95628680
Molecular FormulaC13H20F2N2O3S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC NameN-[(2S)-2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methoxyethanesulfonamide
SMILESCOCCS(=O)(=O)NC[C@H](c1c(F)cccc1F)N(C)C
InChIInChI=1S/C13H20F2N2O3S/c1-17(2)12(9-16-21(18,19)8-7-20-3)13-10(14)5-4-6-11(13)15/h4-6,12,16H,7-9H2,1-3H3/t12-/m1/s1
InChIKeyIJHWKXOYRWCDHT-GFCCVEGCSA-N
XLogP1.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methoxyethanesulfonamide?
The IUPAC name of N-[(2S)-2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methoxyethanesulfonamide (CID 95628680) is N-[(2S)-2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methoxyethanesulfonamide.
What is the SMILES notation for N-[(2S)-2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methoxyethanesulfonamide?
The canonical SMILES for N-[(2S)-2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methoxyethanesulfonamide is COCCS(=O)(=O)NC[C@H](c1c(F)cccc1F)N(C)C.
What is the InChIKey of N-[(2S)-2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methoxyethanesulfonamide?
The InChIKey is IJHWKXOYRWCDHT-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H20F2N2O3S/c1-17(2)12(9-16-21(18,19)8-7-20-3)13-10(14)5-4-6-11(13)15/h4-6,12,16H,7-9H2,1-3H3/t12-/m1/s1.
What are the key properties of N-[(2S)-2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methoxyethanesulfonamide?
N-[(2S)-2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methoxyethanesulfonamide has a molecular weight of 322.38 g/mol, XLogP of 1.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methoxyethanesulfonamide is sourced from PubChem (CID 95628680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).