[(1S,2S)-2-[2-(2,6-difluorophenyl)-4-fluorophenyl]-2-fluorocyclopropyl]-[(2R,3R)-3-fluoro-2-[(methylsulfamoylamino)methyl]azetidin-1-yl]methanone

C21H20F5N3O3S — CID 169240022

IUPAC[(1S,2S)-2-[2-(2,6-difluorophenyl)-4-fluorophenyl]-2-fluorocyclopropyl]-[(2R,3R)-3-fluoro-2-[(methylsulfamoylamino)methyl]azetidin-1-yl]methanone
SMILESCNS(=O)(=O)NC[C@@H]1[C@H](F)CN1C(=O)[C@@H]1C[C@@]1(F)c1ccc(F)cc1-c1c(F)cccc1F
InChIInChI=1S/C21H20F5N3O3S/c1-27-33(31,32)28-9-18-17(25)10-29(18)20(30)14-8-21(14,26)13-6-5-11(22)7-12(13)19-15(23)3-2-4-16(19)24/h2-7,14,17-18,27-28H,8-10H2,1H3/t14-,17+,18+,21+/m0/s1
InChIKeyIZXAARITWDQEBU-QMLHBMHXSA-N
MW489.47 g/mol
LogP2.56
Rot. Bonds7

About [(1S,2S)-2-[2-(2,6-difluorophenyl)-4-fluorophenyl]-2-fluorocyclopropyl]-[(2R,3R)-3-fluoro-2-[(methylsulfamoylamino)methyl]azetidin-1-yl]methanone

[(1S,2S)-2-[2-(2,6-difluorophenyl)-4-fluorophenyl]-2-fluorocyclopropyl]-[(2R,3R)-3-fluoro-2-[(methylsulfamoylamino)methyl]azetidin-1-yl]methanone (PubChem CID 169240022) has the molecular formula C21H20F5N3O3S and a molecular weight of 489.47 g/mol. Its IUPAC name is [(1S,2S)-2-[2-(2,6-difluorophenyl)-4-fluorophenyl]-2-fluorocyclopropyl]-[(2R,3R)-3-fluoro-2-[(methylsulfamoylamino)methyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,2S)-2-[2-(2,6-difluorophenyl)-4-fluorophenyl]-2-fluorocyclopropyl]-[(2R,3R)-3-fluoro-2-[(methylsulfamoylamino)methyl]azetidin-1-yl]methanone
PubChem CID169240022
Molecular FormulaC21H20F5N3O3S
Molecular Weight489.47 g/mol
Exact Mass489.11
IUPAC Name[(1S,2S)-2-[2-(2,6-difluorophenyl)-4-fluorophenyl]-2-fluorocyclopropyl]-[(2R,3R)-3-fluoro-2-[(methylsulfamoylamino)methyl]azetidin-1-yl]methanone
SMILESCNS(=O)(=O)NC[C@@H]1[C@H](F)CN1C(=O)[C@@H]1C[C@@]1(F)c1ccc(F)cc1-c1c(F)cccc1F
InChIInChI=1S/C21H20F5N3O3S/c1-27-33(31,32)28-9-18-17(25)10-29(18)20(30)14-8-21(14,26)13-6-5-11(22)7-12(13)19-15(23)3-2-4-16(19)24/h2-7,14,17-18,27-28H,8-10H2,1H3/t14-,17+,18+,21+/m0/s1
InChIKeyIZXAARITWDQEBU-QMLHBMHXSA-N
XLogP2.56
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2S)-1-(dimethylcarbamoyl)-3-(3-fluoroazetidin-1-yl)-1-[4-(4-fluorophenyl)phenyl]-3-oxopropan-2-aminium; 2,2,2-trifluoroacetate
CID 91895771
3-Ethyl-4-[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-2-one
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2-(2,4-difluorophenyl)-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]cyclopropane-1-carboxamide
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CID 72133723
2-(2,6-difluorophenyl)-N-[2-(methanesulfonamido)cyclohexyl]cyclopropane-1-carboxamide
CID 86794139
Tert-butyl 3-[[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]azetidine-1-carboxylate
CID 102557634
3-(3-fluorophenyl)-N-[2-[[3-(3-fluorophenyl)-2-methylpropanoyl]-methylamino]propyl]-2-methylpropanamide
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[2-(2,3-Difluorophenyl)cyclopropyl]-(3-methylpiperazin-1-yl)methanone
CID 121575458
[(2S,3S)-3-amino-2-methylpiperidin-1-yl]-[(1S,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 164633761
(2S,3S)-3-amino-4-(3-fluoroazetidin-1-yl)-2-[4-(4-fluorophenyl)phenyl]-N,N-dimethyl-4-oxobutanamide
CID 10023086
(3S,6S)-4-[(1R,2R)-2-(3,4-Difluoro-phenyl)-cyclopropanecarbonyl]-3-isobutyl-6-propyl-piperazin-2-one
CID 60141961
3-amino-4-(3-fluoroazetidin-1-yl)-2-[4-(4-fluorophenyl)phenyl]-N,N-dimethyl-4-oxobutanamide
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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[2-(2,6-difluorophenyl)-4-fluorophenyl]-2-fluorocyclopropyl]-[(2R,3R)-3-fluoro-2-[(methylsulfamoylamino)methyl]azetidin-1-yl]methanone?
The IUPAC name of [(1S,2S)-2-[2-(2,6-difluorophenyl)-4-fluorophenyl]-2-fluorocyclopropyl]-[(2R,3R)-3-fluoro-2-[(methylsulfamoylamino)methyl]azetidin-1-yl]methanone (CID 169240022) is [(1S,2S)-2-[2-(2,6-difluorophenyl)-4-fluorophenyl]-2-fluorocyclopropyl]-[(2R,3R)-3-fluoro-2-[(methylsulfamoylamino)methyl]azetidin-1-yl]methanone.
What is the SMILES notation for [(1S,2S)-2-[2-(2,6-difluorophenyl)-4-fluorophenyl]-2-fluorocyclopropyl]-[(2R,3R)-3-fluoro-2-[(methylsulfamoylamino)methyl]azetidin-1-yl]methanone?
The canonical SMILES for [(1S,2S)-2-[2-(2,6-difluorophenyl)-4-fluorophenyl]-2-fluorocyclopropyl]-[(2R,3R)-3-fluoro-2-[(methylsulfamoylamino)methyl]azetidin-1-yl]methanone is CNS(=O)(=O)NC[C@@H]1[C@H](F)CN1C(=O)[C@@H]1C[C@@]1(F)c1ccc(F)cc1-c1c(F)cccc1F.
What is the InChIKey of [(1S,2S)-2-[2-(2,6-difluorophenyl)-4-fluorophenyl]-2-fluorocyclopropyl]-[(2R,3R)-3-fluoro-2-[(methylsulfamoylamino)methyl]azetidin-1-yl]methanone?
The InChIKey is IZXAARITWDQEBU-QMLHBMHXSA-N. The full InChI is InChI=1S/C21H20F5N3O3S/c1-27-33(31,32)28-9-18-17(25)10-29(18)20(30)14-8-21(14,26)13-6-5-11(22)7-12(13)19-15(23)3-2-4-16(19)24/h2-7,14,17-18,27-28H,8-10H2,1H3/t14-,17+,18+,21+/m0/s1.
What are the key properties of [(1S,2S)-2-[2-(2,6-difluorophenyl)-4-fluorophenyl]-2-fluorocyclopropyl]-[(2R,3R)-3-fluoro-2-[(methylsulfamoylamino)methyl]azetidin-1-yl]methanone?
[(1S,2S)-2-[2-(2,6-difluorophenyl)-4-fluorophenyl]-2-fluorocyclopropyl]-[(2R,3R)-3-fluoro-2-[(methylsulfamoylamino)methyl]azetidin-1-yl]methanone has a molecular weight of 489.47 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[2-(2,6-difluorophenyl)-4-fluorophenyl]-2-fluorocyclopropyl]-[(2R,3R)-3-fluoro-2-[(methylsulfamoylamino)methyl]azetidin-1-yl]methanone is sourced from PubChem (CID 169240022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).