4-[(S)-(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide

C13H17F2NO2S — CID 97225422

IUPAC4-[(S)-(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCC[S@](=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO2S/c1-16(2)13(17)4-3-7-19(18)9-10-5-6-11(14)12(15)8-10/h5-6,8H,3-4,7,9H2,1-2H3/t19-/m0/s1
InChIKeySQWJOBPSUVEYGN-IBGZPJMESA-N
MW289.35 g/mol
LogP2.08
Rot. Bonds6

About 4-[(S)-(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide

4-[(S)-(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide (PubChem CID 97225422) has the molecular formula C13H17F2NO2S and a molecular weight of 289.35 g/mol. Its IUPAC name is 4-[(S)-(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-[(S)-(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
PubChem CID97225422
Molecular FormulaC13H17F2NO2S
Molecular Weight289.35 g/mol
Exact Mass289.09
IUPAC Name4-[(S)-(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCC[S@](=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO2S/c1-16(2)13(17)4-3-7-19(18)9-10-5-6-11(14)12(15)8-10/h5-6,8H,3-4,7,9H2,1-2H3/t19-/m0/s1
InChIKeySQWJOBPSUVEYGN-IBGZPJMESA-N
XLogP2.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(benzylsulfonyl)-N,N-diisobutylacetamide
CID 2218678
1-(4-(3,4-Difluorophenyl)piperidin-1-yl)-3-methanesulfonylpropan-1-one
CID 75369734
2-(Bis(4-fluorophenyl)methylthio)-N,N-dimethylacetamide
CID 53318784
2-benzhydrylsulfinyl-N,N-dimethylacetamide
CID 53325625
N-butyl-3-[(2-fluorophenyl)methylsulfonyl]propanamide
CID 4148316
3-[(2-fluorophenyl)methylsulfonyl]-N-(3-methylbutyl)propanamide
CID 5177297
(+/-)-2-(Bis(4-fluorophenyl)methylsulfinyl)-N,N-dimethylacetamide
CID 53321412
N-cyclopropyl-N-[2-(3-fluorophenyl)ethyl]-3-methylsulfonylpropanamide
CID 56790112
(1,1-Dioxothiolan-3-yl)-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]methanone
CID 56816036
4-[(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
CID 75380070
N-[tert-butyl-[(3,5-difluorophenyl)methyl]-oxo-lambda6-sulfanylidene]-2,2-dimethylpropanamide
CID 162396870
(2S,3S)-2-[(S)-cyclohexylsulfinyl]-N,N-dimethyl-3-phenylpent-4-enamide
CID 11121170

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide?
The IUPAC name of 4-[(S)-(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide (CID 97225422) is 4-[(S)-(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide.
What is the SMILES notation for 4-[(S)-(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide?
The canonical SMILES for 4-[(S)-(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide is CN(C)C(=O)CCC[S@](=O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 4-[(S)-(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide?
The InChIKey is SQWJOBPSUVEYGN-IBGZPJMESA-N. The full InChI is InChI=1S/C13H17F2NO2S/c1-16(2)13(17)4-3-7-19(18)9-10-5-6-11(14)12(15)8-10/h5-6,8H,3-4,7,9H2,1-2H3/t19-/m0/s1.
What are the key properties of 4-[(S)-(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide?
4-[(S)-(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide has a molecular weight of 289.35 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide is sourced from PubChem (CID 97225422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).