5-cyclopropyl-2-fluoro-4-[[1-[(S)-(2-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide

C28H28F2N2O4S — CID 118111227

IUPAC5-cyclopropyl-2-fluoro-4-[[1-[(S)-(2-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CN([C@@H](c3ccccc3)c3ccccc3F)C2)cc1F
InChIInChI=1S/C28H28F2N2O4S/c1-37(34,35)31-28(33)23-13-22(19-11-12-19)26(14-25(23)30)36-17-18-15-32(16-18)27(20-7-3-2-4-8-20)21-9-5-6-10-24(21)29/h2-10,13-14,18-19,27H,11-12,15-17H2,1H3,(H,31,33)/t27-/m0/s1
InChIKeyWEOKXLHSGGJADC-MHZLTWQESA-N
MW526.61 g/mol
LogP4.63
Rot. Bonds9

About 5-cyclopropyl-2-fluoro-4-[[1-[(S)-(2-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide

5-cyclopropyl-2-fluoro-4-[[1-[(S)-(2-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide (PubChem CID 118111227) has the molecular formula C28H28F2N2O4S and a molecular weight of 526.61 g/mol. Its IUPAC name is 5-cyclopropyl-2-fluoro-4-[[1-[(S)-(2-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-cyclopropyl-2-fluoro-4-[[1-[(S)-(2-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide
PubChem CID118111227
Molecular FormulaC28H28F2N2O4S
Molecular Weight526.61 g/mol
Exact Mass526.17
IUPAC Name5-cyclopropyl-2-fluoro-4-[[1-[(S)-(2-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CN([C@@H](c3ccccc3)c3ccccc3F)C2)cc1F
InChIInChI=1S/C28H28F2N2O4S/c1-37(34,35)31-28(33)23-13-22(19-11-12-19)26(14-25(23)30)36-17-18-15-32(16-18)27(20-7-3-2-4-8-20)21-9-5-6-10-24(21)29/h2-10,13-14,18-19,27H,11-12,15-17H2,1H3,(H,31,33)/t27-/m0/s1
InChIKeyWEOKXLHSGGJADC-MHZLTWQESA-N
XLogP4.63
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-cyclopropyl-2-fluoro-4-[[1-[(S)-(2-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-fluoro-4-[[1-[(S)-(2-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide?
The IUPAC name of 5-cyclopropyl-2-fluoro-4-[[1-[(S)-(2-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide (CID 118111227) is 5-cyclopropyl-2-fluoro-4-[[1-[(S)-(2-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-cyclopropyl-2-fluoro-4-[[1-[(S)-(2-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide?
The canonical SMILES for 5-cyclopropyl-2-fluoro-4-[[1-[(S)-(2-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CN([C@@H](c3ccccc3)c3ccccc3F)C2)cc1F.
What is the InChIKey of 5-cyclopropyl-2-fluoro-4-[[1-[(S)-(2-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide?
The InChIKey is WEOKXLHSGGJADC-MHZLTWQESA-N. The full InChI is InChI=1S/C28H28F2N2O4S/c1-37(34,35)31-28(33)23-13-22(19-11-12-19)26(14-25(23)30)36-17-18-15-32(16-18)27(20-7-3-2-4-8-20)21-9-5-6-10-24(21)29/h2-10,13-14,18-19,27H,11-12,15-17H2,1H3,(H,31,33)/t27-/m0/s1.
What are the key properties of 5-cyclopropyl-2-fluoro-4-[[1-[(S)-(2-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide?
5-cyclopropyl-2-fluoro-4-[[1-[(S)-(2-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide has a molecular weight of 526.61 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-fluoro-4-[[1-[(S)-(2-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide is sourced from PubChem (CID 118111227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).