N-[1-[1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethyl]ethanesulfonamide

C23H26F2N2O3S — CID 174141718

IUPACN-[1-[1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC(C)C1CCN1C(=O)[C@@H]1C[C@H]1c1ccccc1-c1c(F)cccc1F
InChIInChI=1S/C23H26F2N2O3S/c1-3-31(29,30)26-14(2)21-11-12-27(21)23(28)18-13-17(18)15-7-4-5-8-16(15)22-19(24)9-6-10-20(22)25/h4-10,14,17-18,21,26H,3,11-13H2,1-2H3/t14?,17-,18+,21?/m0/s1
InChIKeyNZFYWMRYPLYEKI-ILYDOWTOSA-N
MW448.54 g/mol
LogP3.66
Rot. Bonds7

About N-[1-[1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethyl]ethanesulfonamide

N-[1-[1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethyl]ethanesulfonamide (PubChem CID 174141718) has the molecular formula C23H26F2N2O3S and a molecular weight of 448.54 g/mol. Its IUPAC name is N-[1-[1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[1-[1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethyl]ethanesulfonamide
PubChem CID174141718
Molecular FormulaC23H26F2N2O3S
Molecular Weight448.54 g/mol
Exact Mass448.16
IUPAC NameN-[1-[1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC(C)C1CCN1C(=O)[C@@H]1C[C@H]1c1ccccc1-c1c(F)cccc1F
InChIInChI=1S/C23H26F2N2O3S/c1-3-31(29,30)26-14(2)21-11-12-27(21)23(28)18-13-17(18)15-7-4-5-8-16(15)22-19(24)9-6-10-20(22)25/h4-10,14,17-18,21,26H,3,11-13H2,1-2H3/t14?,17-,18+,21?/m0/s1
InChIKeyNZFYWMRYPLYEKI-ILYDOWTOSA-N
XLogP3.66
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethyl]ethanesulfonamide?
The IUPAC name of N-[1-[1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethyl]ethanesulfonamide (CID 174141718) is N-[1-[1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethyl]ethanesulfonamide.
What is the SMILES notation for N-[1-[1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethyl]ethanesulfonamide?
The canonical SMILES for N-[1-[1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethyl]ethanesulfonamide is CCS(=O)(=O)NC(C)C1CCN1C(=O)[C@@H]1C[C@H]1c1ccccc1-c1c(F)cccc1F.
What is the InChIKey of N-[1-[1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethyl]ethanesulfonamide?
The InChIKey is NZFYWMRYPLYEKI-ILYDOWTOSA-N. The full InChI is InChI=1S/C23H26F2N2O3S/c1-3-31(29,30)26-14(2)21-11-12-27(21)23(28)18-13-17(18)15-7-4-5-8-16(15)22-19(24)9-6-10-20(22)25/h4-10,14,17-18,21,26H,3,11-13H2,1-2H3/t14?,17-,18+,21?/m0/s1.
What are the key properties of N-[1-[1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethyl]ethanesulfonamide?
N-[1-[1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethyl]ethanesulfonamide has a molecular weight of 448.54 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethyl]ethanesulfonamide is sourced from PubChem (CID 174141718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).