5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-3-methylazetidin-3-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide

C25H29Cl2FN2O4S — CID 118111050

IUPAC5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-3-methylazetidin-3-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide
SMILESCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2(C)CN(C(C)c3cc(Cl)cc(Cl)c3)C2)cc1F
InChIInChI=1S/C25H29Cl2FN2O4S/c1-4-35(32,33)29-24(31)21-10-20(16-5-6-16)23(11-22(21)28)34-14-25(3)12-30(13-25)15(2)17-7-18(26)9-19(27)8-17/h7-11,15-16H,4-6,12-14H2,1-3H3,(H,29,31)
InChIKeyYEEDVFRTJANVAV-UHFFFAOYSA-N
MW543.49 g/mol
LogP5.55
Rot. Bonds9

About 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-3-methylazetidin-3-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide

5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-3-methylazetidin-3-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide (PubChem CID 118111050) has the molecular formula C25H29Cl2FN2O4S and a molecular weight of 543.49 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-3-methylazetidin-3-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-3-methylazetidin-3-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide
PubChem CID118111050
Molecular FormulaC25H29Cl2FN2O4S
Molecular Weight543.49 g/mol
Exact Mass542.12
IUPAC Name5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-3-methylazetidin-3-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide
SMILESCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2(C)CN(C(C)c3cc(Cl)cc(Cl)c3)C2)cc1F
InChIInChI=1S/C25H29Cl2FN2O4S/c1-4-35(32,33)29-24(31)21-10-20(16-5-6-16)23(11-22(21)28)34-14-25(3)12-30(13-25)15(2)17-7-18(26)9-19(27)8-17/h7-11,15-16H,4-6,12-14H2,1-3H3,(H,29,31)
InChIKeyYEEDVFRTJANVAV-UHFFFAOYSA-N
XLogP5.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.49
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-3-methylazetidin-3-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide?
The IUPAC name of 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-3-methylazetidin-3-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide (CID 118111050) is 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-3-methylazetidin-3-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide.
What is the SMILES notation for 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-3-methylazetidin-3-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide?
The canonical SMILES for 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-3-methylazetidin-3-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide is CCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2(C)CN(C(C)c3cc(Cl)cc(Cl)c3)C2)cc1F.
What is the InChIKey of 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-3-methylazetidin-3-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide?
The InChIKey is YEEDVFRTJANVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2FN2O4S/c1-4-35(32,33)29-24(31)21-10-20(16-5-6-16)23(11-22(21)28)34-14-25(3)12-30(13-25)15(2)17-7-18(26)9-19(27)8-17/h7-11,15-16H,4-6,12-14H2,1-3H3,(H,29,31).
What are the key properties of 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-3-methylazetidin-3-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide?
5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-3-methylazetidin-3-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide has a molecular weight of 543.49 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]-3-methylazetidin-3-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide is sourced from PubChem (CID 118111050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).