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

C17H24FNOS — CID 100846391

IUPAC(2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylpropanamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)[C@H](C)Sc1ccc(F)cc1
InChIInChI=1S/C17H24FNOS/c1-11-5-4-6-16(12(11)2)19-17(20)13(3)21-15-9-7-14(18)8-10-15/h7-13,16H,4-6H2,1-3H3,(H,19,20)/t11-,12+,13+,16-/m1/s1
InChIKeyDRMVBDRUIKPZNG-LMOYCYGVSA-N
MW309.45 g/mol
LogP4.25
Rot. Bonds4

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

(2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylpropanamide (PubChem CID 100846391) has the molecular formula C17H24FNOS and a molecular weight of 309.45 g/mol. Its IUPAC name is (2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylpropanamide
PubChem CID100846391
Molecular FormulaC17H24FNOS
Molecular Weight309.45 g/mol
Exact Mass309.16
IUPAC Name(2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylpropanamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)[C@H](C)Sc1ccc(F)cc1
InChIInChI=1S/C17H24FNOS/c1-11-5-4-6-16(12(11)2)19-17(20)13(3)21-15-9-7-14(18)8-10-15/h7-13,16H,4-6H2,1-3H3,(H,19,20)/t11-,12+,13+,16-/m1/s1
InChIKeyDRMVBDRUIKPZNG-LMOYCYGVSA-N
XLogP4.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(4-fluorophenyl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 7553892
(2S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 99845157
(2R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7633221
(2R)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7633225
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 11909705
(2S)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 129420773
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 7816533
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 7284425
(2S)-2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide
CID 99845408
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 11915151
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 11927997
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide
CID 4805223

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylpropanamide (CID 100846391) is (2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylpropanamide is C[C@H]1[C@H](C)CCC[C@H]1NC(=O)[C@H](C)Sc1ccc(F)cc1.
What is the InChIKey of (2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylpropanamide?
The InChIKey is DRMVBDRUIKPZNG-LMOYCYGVSA-N. The full InChI is InChI=1S/C17H24FNOS/c1-11-5-4-6-16(12(11)2)19-17(20)13(3)21-15-9-7-14(18)8-10-15/h7-13,16H,4-6H2,1-3H3,(H,19,20)/t11-,12+,13+,16-/m1/s1.
What are the key properties of (2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylpropanamide?
(2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylpropanamide has a molecular weight of 309.45 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 100846391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).