N-[(4-fluorophenyl)methyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-N-methylacetamide

C14H20FNO2S — CID 97068861

IUPACN-[(4-fluorophenyl)methyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-N-methylacetamide
SMILESC[C@H](O)[C@@H](C)SCC(=O)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C14H20FNO2S/c1-10(17)11(2)19-9-14(18)16(3)8-12-4-6-13(15)7-5-12/h4-7,10-11,17H,8-9H2,1-3H3/t10-,11+/m0/s1
InChIKeyZLJLEFXIFPCVSA-WDEREUQCSA-N
MW285.38 g/mol
LogP2.29
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-N-methylacetamide

N-[(4-fluorophenyl)methyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-N-methylacetamide (PubChem CID 97068861) has the molecular formula C14H20FNO2S and a molecular weight of 285.38 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-N-methylacetamide
PubChem CID97068861
Molecular FormulaC14H20FNO2S
Molecular Weight285.38 g/mol
Exact Mass285.12
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-N-methylacetamide
SMILESC[C@H](O)[C@@H](C)SCC(=O)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C14H20FNO2S/c1-10(17)11(2)19-9-14(18)16(3)8-12-4-6-13(15)7-5-12/h4-7,10-11,17H,8-9H2,1-3H3/t10-,11+/m0/s1
InChIKeyZLJLEFXIFPCVSA-WDEREUQCSA-N
XLogP2.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 84602700
3-amino-N-[(4-fluorophenyl)methyl]-N-methylpropanamide
CID 39242618
(2R)-2-amino-N-[(4-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119268141
N-[(4-fluorophenyl)methyl]-N-methyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604549
N-[(4-aminophenyl)methyl]-2-(4-fluorophenyl)-N-methylacetamide
CID 43458116
N-[(4-fluorophenyl)methyl]-N,3-dimethyl-2-sulfanylbutanamide
CID 107024227
2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353546
N-[(4-fluorophenyl)methyl]-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 78760670
(2R)-N-[(4-fluorophenyl)methyl]-N-methyl-2-phenylpropanamide
CID 124598211
2-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 78771203
4-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 52673339
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 134016984

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-N-methylacetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-N-methylacetamide (CID 97068861) is N-[(4-fluorophenyl)methyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-N-methylacetamide is C[C@H](O)[C@@H](C)SCC(=O)N(C)Cc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-N-methylacetamide?
The InChIKey is ZLJLEFXIFPCVSA-WDEREUQCSA-N. The full InChI is InChI=1S/C14H20FNO2S/c1-10(17)11(2)19-9-14(18)16(3)8-12-4-6-13(15)7-5-12/h4-7,10-11,17H,8-9H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-N-methylacetamide?
N-[(4-fluorophenyl)methyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-N-methylacetamide has a molecular weight of 285.38 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 97068861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).