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

C28H29FN2O4S — CID 86703777

IUPAC4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CN(C(c3ccccc3)c3ccccc3)C2)cc1F
InChIInChI=1S/C28H29FN2O4S/c1-36(33,34)30-28(32)24-14-23(20-12-13-20)26(15-25(24)29)35-18-19-16-31(17-19)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,14-15,19-20,27H,12-13,16-18H2,1H3,(H,30,32)
InChIKeyKSBYUWHBUZLDDL-UHFFFAOYSA-N
MW508.62 g/mol
LogP4.49
Rot. Bonds9

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

4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 86703777) has the molecular formula C28H29FN2O4S and a molecular weight of 508.62 g/mol. Its IUPAC name is 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
PubChem CID86703777
Molecular FormulaC28H29FN2O4S
Molecular Weight508.62 g/mol
Exact Mass508.18
IUPAC Name4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CN(C(c3ccccc3)c3ccccc3)C2)cc1F
InChIInChI=1S/C28H29FN2O4S/c1-36(33,34)30-28(32)24-14-23(20-12-13-20)26(15-25(24)29)35-18-19-16-31(17-19)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,14-15,19-20,27H,12-13,16-18H2,1H3,(H,30,32)
InChIKeyKSBYUWHBUZLDDL-UHFFFAOYSA-N
XLogP4.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.49
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-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (CID 86703777) is 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CN(C(c3ccccc3)c3ccccc3)C2)cc1F.
What is the InChIKey of 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is KSBYUWHBUZLDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O4S/c1-36(33,34)30-28(32)24-14-23(20-12-13-20)26(15-25(24)29)35-18-19-16-31(17-19)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,14-15,19-20,27H,12-13,16-18H2,1H3,(H,30,32).
What are the key properties of 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 508.62 g/mol, XLogP of 4.49, 9 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-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 86703777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).