[2-[(azetidin-1-ylsulfanylamino)methyl]morpholin-4-yl]-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]methanone

C24H27F2N3O2S — CID 169240216

IUPAC[2-[(azetidin-1-ylsulfanylamino)methyl]morpholin-4-yl]-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]methanone
SMILESO=C([C@@H]1C[C@H]1c1ccccc1-c1c(F)cccc1F)N1CCOC(CNSN2CCC2)C1
InChIInChI=1S/C24H27F2N3O2S/c25-21-7-3-8-22(26)23(21)18-6-2-1-5-17(18)19-13-20(19)24(30)28-11-12-31-16(15-28)14-27-32-29-9-4-10-29/h1-3,5-8,16,19-20,27H,4,9-15H2/t16?,19-,20+/m0/s1
InChIKeyOVYOSYKEJIQBKC-KHMGXFTDSA-N
MW459.56 g/mol
LogP3.82
Rot. Bonds7

About [2-[(azetidin-1-ylsulfanylamino)methyl]morpholin-4-yl]-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]methanone

[2-[(azetidin-1-ylsulfanylamino)methyl]morpholin-4-yl]-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]methanone (PubChem CID 169240216) has the molecular formula C24H27F2N3O2S and a molecular weight of 459.56 g/mol. Its IUPAC name is [2-[(azetidin-1-ylsulfanylamino)methyl]morpholin-4-yl]-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]methanone.

Molecular Properties

Compound Name[2-[(azetidin-1-ylsulfanylamino)methyl]morpholin-4-yl]-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]methanone
PubChem CID169240216
Molecular FormulaC24H27F2N3O2S
Molecular Weight459.56 g/mol
Exact Mass459.18
IUPAC Name[2-[(azetidin-1-ylsulfanylamino)methyl]morpholin-4-yl]-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]methanone
SMILESO=C([C@@H]1C[C@H]1c1ccccc1-c1c(F)cccc1F)N1CCOC(CNSN2CCC2)C1
InChIInChI=1S/C24H27F2N3O2S/c25-21-7-3-8-22(26)23(21)18-6-2-1-5-17(18)19-13-20(19)24(30)28-11-12-31-16(15-28)14-27-32-29-9-4-10-29/h1-3,5-8,16,19-20,27H,4,9-15H2/t16?,19-,20+/m0/s1
InChIKeyOVYOSYKEJIQBKC-KHMGXFTDSA-N
XLogP3.82
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-bromo-N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]piperidin-3-yl]methanesulfonamide
CID 176849010
N-[(3S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide
CID 176848761
[2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[3-(ethylsulfanyliminomethyl)piperidin-1-yl]methanone
CID 174141636
N-[(3R,4S)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylazepan-4-yl]methanesulfonamide
CID 176848728
1-[2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-2-[(sulfinamoylamino)methyl]azetidine
CID 170293937
[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[4-hydroxy-3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone
CID 174141655
N-[(3R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylpyrrolidin-3-yl]methanesulfonamide
CID 176849050
N-[(1R,5S)-3-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanesulfonamide
CID 176848998
N-[(3S)-4-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methyl-1,4-oxazepan-6-yl]methanesulfonamide
CID 176848813
N-[1-[1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethyl]ethanesulfonamide
CID 174141718
N-[[1-[2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]methyl]cyclopropanesulfonamide
CID 176848720
2-[(2R)-4-[(1R,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]morpholin-2-yl]acetic acid
CID 124704951

Frequently Asked Questions

What is the IUPAC name of [2-[(azetidin-1-ylsulfanylamino)methyl]morpholin-4-yl]-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]methanone?
The IUPAC name of [2-[(azetidin-1-ylsulfanylamino)methyl]morpholin-4-yl]-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]methanone (CID 169240216) is [2-[(azetidin-1-ylsulfanylamino)methyl]morpholin-4-yl]-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]methanone.
What is the SMILES notation for [2-[(azetidin-1-ylsulfanylamino)methyl]morpholin-4-yl]-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]methanone?
The canonical SMILES for [2-[(azetidin-1-ylsulfanylamino)methyl]morpholin-4-yl]-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]methanone is O=C([C@@H]1C[C@H]1c1ccccc1-c1c(F)cccc1F)N1CCOC(CNSN2CCC2)C1.
What is the InChIKey of [2-[(azetidin-1-ylsulfanylamino)methyl]morpholin-4-yl]-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]methanone?
The InChIKey is OVYOSYKEJIQBKC-KHMGXFTDSA-N. The full InChI is InChI=1S/C24H27F2N3O2S/c25-21-7-3-8-22(26)23(21)18-6-2-1-5-17(18)19-13-20(19)24(30)28-11-12-31-16(15-28)14-27-32-29-9-4-10-29/h1-3,5-8,16,19-20,27H,4,9-15H2/t16?,19-,20+/m0/s1.
What are the key properties of [2-[(azetidin-1-ylsulfanylamino)methyl]morpholin-4-yl]-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]methanone?
[2-[(azetidin-1-ylsulfanylamino)methyl]morpholin-4-yl]-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]methanone has a molecular weight of 459.56 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(azetidin-1-ylsulfanylamino)methyl]morpholin-4-yl]-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]methanone is sourced from PubChem (CID 169240216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).