N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylacetamide

C16H22FNOS — CID 7284425

IUPACN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylacetamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)CSc1ccc(F)cc1
InChIInChI=1S/C16H22FNOS/c1-11-4-3-5-15(12(11)2)18-16(19)10-20-14-8-6-13(17)7-9-14/h6-9,11-12,15H,3-5,10H2,1-2H3,(H,18,19)/t11-,12+,15-/m1/s1
InChIKeyQDOIWNUTXCSQRE-TYNCELHUSA-N
MW295.42 g/mol
LogP3.86
Rot. Bonds4

About N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylacetamide

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylacetamide (PubChem CID 7284425) has the molecular formula C16H22FNOS and a molecular weight of 295.42 g/mol. Its IUPAC name is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylacetamide
PubChem CID7284425
Molecular FormulaC16H22FNOS
Molecular Weight295.42 g/mol
Exact Mass295.14
IUPAC NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylacetamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)CSc1ccc(F)cc1
InChIInChI=1S/C16H22FNOS/c1-11-4-3-5-15(12(11)2)18-16(19)10-20-14-8-6-13(17)7-9-14/h6-9,11-12,15H,3-5,10H2,1-2H3,(H,18,19)/t11-,12+,15-/m1/s1
InChIKeyQDOIWNUTXCSQRE-TYNCELHUSA-N
XLogP3.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid
CID 64814124
2-(2-amino-5-fluorophenyl)sulfanyl-N-(2,3-dimethylcyclohexyl)acetamide
CID 79128505
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 11911086
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11920358
N-[(1R,2S)-2-methylcyclohexyl]-2-(4-methylphenyl)sulfanylacetamide
CID 894002
(2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylpropanamide
CID 100846391
2-(2-chlorophenyl)sulfanyl-N-(2,3-dimethylcyclohexyl)acetamide
CID 3590753
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 11918533
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6600675
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 11906066
N'-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-N-[(4-fluorophenyl)methyl]butanediamide
CID 40640694
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 11932212

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylacetamide?
The IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylacetamide (CID 7284425) is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylacetamide?
The canonical SMILES for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylacetamide is C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CSc1ccc(F)cc1.
What is the InChIKey of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylacetamide?
The InChIKey is QDOIWNUTXCSQRE-TYNCELHUSA-N. The full InChI is InChI=1S/C16H22FNOS/c1-11-4-3-5-15(12(11)2)18-16(19)10-20-14-8-6-13(17)7-9-14/h6-9,11-12,15H,3-5,10H2,1-2H3,(H,18,19)/t11-,12+,15-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylacetamide?
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylacetamide has a molecular weight of 295.42 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylacetamide is sourced from PubChem (CID 7284425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).