5-[[4-fluoro-2-[(Z)-3-(3-hydroxyazetidin-1-yl)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

C23H23FN2O6S — CID 89182880

About 5-[[4-fluoro-2-[(Z)-3-(3-hydroxyazetidin-1-yl)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

5-[[4-fluoro-2-[(Z)-3-(3-hydroxyazetidin-1-yl)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (PubChem CID 89182880) has the molecular formula C23H23FN2O6S and a molecular weight of 474.51 g/mol. Its IUPAC name is 5-[[4-fluoro-2-[(Z)-3-(3-hydroxyazetidin-1-yl)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-fluoro-2-[(Z)-3-(3-hydroxyazetidin-1-yl)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
• PubChem CID: 89182880
• Molecular Formula: C23H23FN2O6S
• Molecular Weight: 474.51 g/mol
• Exact Mass: 474.13
• IUPAC Name: 5-[[4-fluoro-2-[(Z)-3-(3-hydroxyazetidin-1-yl)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
• SMILES: O=C(O)c1c(NS(=O)(=O)c2ccc(F)cc2/C=C\CN2CC(O)C2)ccc2c1OCC1CC21
• InChI: InChI=1S/C23H23FN2O6S/c24-15-3-6-20(13(8-15)2-1-7-26-10-16(27)11-26)33(30,31)25-19-5-4-17-18-9-14(18)12-32-22(17)21(19)23(28)29/h1-6,8,14,16,18,25,27H,7,9-12H2,(H,28,29)/b2-1-
• InChIKey: UNBSGJUGXPORBC-UPHRSURJSA-N
• XLogP: 2.51
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.51
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[4-fluoro-2-[(Z)-3-(3-hydroxyazetidin-1-yl)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

The IUPAC name of 5-[[4-fluoro-2-[(Z)-3-(3-hydroxyazetidin-1-yl)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (CID 89182880) is 5-[[4-fluoro-2-[(Z)-3-(3-hydroxyazetidin-1-yl)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.

What is the SMILES notation for 5-[[4-fluoro-2-[(Z)-3-(3-hydroxyazetidin-1-yl)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

The canonical SMILES for 5-[[4-fluoro-2-[(Z)-3-(3-hydroxyazetidin-1-yl)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is O=C(O)c1c(NS(=O)(=O)c2ccc(F)cc2/C=C\CN2CC(O)C2)ccc2c1OCC1CC21.

What is the InChIKey of 5-[[4-fluoro-2-[(Z)-3-(3-hydroxyazetidin-1-yl)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

The InChIKey is UNBSGJUGXPORBC-UPHRSURJSA-N. The full InChI is InChI=1S/C23H23FN2O6S/c24-15-3-6-20(13(8-15)2-1-7-26-10-16(27)11-26)33(30,31)25-19-5-4-17-18-9-14(18)12-32-22(17)21(19)23(28)29/h1-6,8,14,16,18,25,27H,7,9-12H2,(H,28,29)/b2-1-.

What are the key properties of 5-[[4-fluoro-2-[(Z)-3-(3-hydroxyazetidin-1-yl)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

5-[[4-fluoro-2-[(Z)-3-(3-hydroxyazetidin-1-yl)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid has a molecular weight of 474.51 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-fluoro-2-[(Z)-3-(3-hydroxyazetidin-1-yl)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is sourced from PubChem (CID 89182880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).