methyl 5-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate

C20H18FNO5S — CID 86713308

IUPACmethyl 5-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
SMILESC=Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)OC)OCC1CC21
InChIInChI=1S/C20H18FNO5S/c1-3-11-8-13(21)4-7-17(11)28(24,25)22-16-6-5-14-15-9-12(15)10-27-19(14)18(16)20(23)26-2/h3-8,12,15,22H,1,9-10H2,2H3
InChIKeyOOMVZKDXLQOWRZ-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.55
Rot. Bonds5

About methyl 5-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate

methyl 5-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate (PubChem CID 86713308) has the molecular formula C20H18FNO5S and a molecular weight of 403.43 g/mol. Its IUPAC name is methyl 5-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
PubChem CID86713308
Molecular FormulaC20H18FNO5S
Molecular Weight403.43 g/mol
Exact Mass403.09
IUPAC Namemethyl 5-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
SMILESC=Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)OC)OCC1CC21
InChIInChI=1S/C20H18FNO5S/c1-3-11-8-13(21)4-7-17(11)28(24,25)22-16-6-5-14-15-9-12(15)10-27-19(14)18(16)20(23)26-2/h3-8,12,15,22H,1,9-10H2,2H3
InChIKeyOOMVZKDXLQOWRZ-UHFFFAOYSA-N
XLogP3.55
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate with MolForge

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Related Compounds

5-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 86713253
2-[2-[[(1aR,7bS)-4-methoxycarbonyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-5-yl]sulfamoyl]-5-fluorophenyl]acetic acid
CID 90130986
methyl 5-[[2-[(Z)-3-(azetidin-1-yl)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate;molecular hydrogen
CID 144621985
methyl (1aR,7bS)-5-[[2-(2,2-dimethyl-3-oxopropyl)-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 118965594
methyl (1aR,7bS)-5-[[2-[2-(diethylaminomethyl)cyclopropyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 90131035
methyl 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 71006886
(1aR,7bS)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470743
(1aR,7bS)-5-[[2-(1-azabicyclo[2.2.2]octan-3-ylidenemethyl)-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 74763775
methyl 5-[[2-[[[(2S)-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 90088356
methyl 5-[[2-[[[(2R)-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 71006867
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
methyl (3aS,9bS)-7-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylate
CID 89182889

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
The IUPAC name of methyl 5-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate (CID 86713308) is methyl 5-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate.
What is the SMILES notation for methyl 5-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
The canonical SMILES for methyl 5-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate is C=Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)OC)OCC1CC21.
What is the InChIKey of methyl 5-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
The InChIKey is OOMVZKDXLQOWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO5S/c1-3-11-8-13(21)4-7-17(11)28(24,25)22-16-6-5-14-15-9-12(15)10-27-19(14)18(16)20(23)26-2/h3-8,12,15,22H,1,9-10H2,2H3.
What are the key properties of methyl 5-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
methyl 5-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate has a molecular weight of 403.43 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate is sourced from PubChem (CID 86713308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).