[3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-imino-methyl-oxo-λ6-sulfane

C15H15F2N3O3S2 — CID 165397082

IUPAC[3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1cccc(-c2nc(S(C)(=O)=O)nc3c2CCC3(F)F)c1
InChIInChI=1S/C15H15F2N3O3S2/c1-24(18,21)10-5-3-4-9(8-10)12-11-6-7-15(16,17)13(11)20-14(19-12)25(2,22)23/h3-5,8,18H,6-7H2,1-2H3
InChIKeyATJMWVGRGYFFPB-UHFFFAOYSA-N
MW387.43 g/mol
LogP2.62
Rot. Bonds3

About [3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-imino-methyl-oxo-λ6-sulfane

[3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-imino-methyl-oxo-λ6-sulfane (PubChem CID 165397082) has the molecular formula C15H15F2N3O3S2 and a molecular weight of 387.43 g/mol. Its IUPAC name is [3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-imino-methyl-oxo-λ6-sulfane
PubChem CID165397082
Molecular FormulaC15H15F2N3O3S2
Molecular Weight387.43 g/mol
Exact Mass387.05
IUPAC Name[3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1cccc(-c2nc(S(C)(=O)=O)nc3c2CCC3(F)F)c1
InChIInChI=1S/C15H15F2N3O3S2/c1-24(18,21)10-5-3-4-9(8-10)12-11-6-7-15(16,17)13(11)20-14(19-12)25(2,22)23/h3-5,8,18H,6-7H2,1-2H3
InChIKeyATJMWVGRGYFFPB-UHFFFAOYSA-N
XLogP2.62
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7,7-difluoro-4-(4-methylphenyl)-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidine
CID 167207487
(2S,3R)-1-[7,7-difluoro-4-[3-fluoro-4-methoxy-5-(methylsulfonimidoyl)phenyl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 165395981
N-[(3R)-6-[2-[3,3-difluoro-2-(hydroxymethyl)azetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide
CID 165397315
4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]benzamide
CID 165396617
3,3-difluoro-2-methylazetidine;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1R,5S)-3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;hydrochloride
CID 164984923
3-fluoro-4-(3-methylsulfonylphenyl)benzoic acid
CID 53228086
imino-methyl-oxo-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]-λ6-sulfane
CID 169108520
methyl 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 134201879
3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 167938781
imino-methyl-[3-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]phenyl]-oxo-λ6-sulfane
CID 118890824
6-methyl-4-(3-methylsulfonylphenyl)pyridine-3-carboxylic acid
CID 171390970
5-(3-methylphenyl)-3-methylsulfonyl-6-phenyl-1,2,4-triazine
CID 67431906

Frequently Asked Questions

What is the IUPAC name of [3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of [3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-imino-methyl-oxo-λ6-sulfane (CID 165397082) is [3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for [3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-imino-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)c1cccc(-c2nc(S(C)(=O)=O)nc3c2CCC3(F)F)c1.
What is the InChIKey of [3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-imino-methyl-oxo-λ6-sulfane?
The InChIKey is ATJMWVGRGYFFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O3S2/c1-24(18,21)10-5-3-4-9(8-10)12-11-6-7-15(16,17)13(11)20-14(19-12)25(2,22)23/h3-5,8,18H,6-7H2,1-2H3.
What are the key properties of [3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-imino-methyl-oxo-λ6-sulfane?
[3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-imino-methyl-oxo-λ6-sulfane has a molecular weight of 387.43 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 165397082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).