4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-chloro-2-fluoro-N-methylsulfonylbenzamide

C25H24ClFN2O4S — CID 86703776

IUPAC4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-chloro-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(Cl)c(OCC2CN(C(c3ccccc3)c3ccccc3)C2)cc1F
InChIInChI=1S/C25H24ClFN2O4S/c1-34(31,32)28-25(30)20-12-21(26)23(13-22(20)27)33-16-17-14-29(15-17)24(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,17,24H,14-16H2,1H3,(H,28,30)
InChIKeyYUDSOPSBYJDZMS-UHFFFAOYSA-N
MW503.00 g/mol
LogP4.27
Rot. Bonds8

About 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-chloro-2-fluoro-N-methylsulfonylbenzamide

4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-chloro-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 86703776) has the molecular formula C25H24ClFN2O4S and a molecular weight of 503.00 g/mol. Its IUPAC name is 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-chloro-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-chloro-2-fluoro-N-methylsulfonylbenzamide
PubChem CID86703776
Molecular FormulaC25H24ClFN2O4S
Molecular Weight503.00 g/mol
Exact Mass502.11
IUPAC Name4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-chloro-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(Cl)c(OCC2CN(C(c3ccccc3)c3ccccc3)C2)cc1F
InChIInChI=1S/C25H24ClFN2O4S/c1-34(31,32)28-25(30)20-12-21(26)23(13-22(20)27)33-16-17-14-29(15-17)24(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,17,24H,14-16H2,1H3,(H,28,30)
InChIKeyYUDSOPSBYJDZMS-UHFFFAOYSA-N
XLogP4.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.00
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-chloro-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-chloro-2-fluoro-N-methylsulfonylbenzamide (CID 86703776) is 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-chloro-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-chloro-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-chloro-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(Cl)c(OCC2CN(C(c3ccccc3)c3ccccc3)C2)cc1F.
What is the InChIKey of 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-chloro-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is YUDSOPSBYJDZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2O4S/c1-34(31,32)28-25(30)20-12-21(26)23(13-22(20)27)33-16-17-14-29(15-17)24(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,17,24H,14-16H2,1H3,(H,28,30).
What are the key properties of 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-chloro-2-fluoro-N-methylsulfonylbenzamide?
4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-chloro-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 503.00 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-chloro-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 86703776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).