methyl 5-[[4-fluoro-2-(methylaminomethyl)phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate

C20H21FN2O5S — CID 71006427

IUPACmethyl 5-[[4-fluoro-2-(methylaminomethyl)phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
SMILESCNCc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)OC)OCC1CC21
InChIInChI=1S/C20H21FN2O5S/c1-22-9-11-7-13(21)3-6-17(11)29(25,26)23-16-5-4-14-15-8-12(15)10-28-19(14)18(16)20(24)27-2/h3-7,12,15,22-23H,8-10H2,1-2H3
InChIKeyCKZHFYBWMVOTHB-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.63
Rot. Bonds6

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

methyl 5-[[4-fluoro-2-(methylaminomethyl)phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate (PubChem CID 71006427) has the molecular formula C20H21FN2O5S and a molecular weight of 420.46 g/mol. Its IUPAC name is methyl 5-[[4-fluoro-2-(methylaminomethyl)phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-fluoro-2-(methylaminomethyl)phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
PubChem CID71006427
Molecular FormulaC20H21FN2O5S
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Namemethyl 5-[[4-fluoro-2-(methylaminomethyl)phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
SMILESCNCc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)OC)OCC1CC21
InChIInChI=1S/C20H21FN2O5S/c1-22-9-11-7-13(21)3-6-17(11)29(25,26)23-16-5-4-14-15-8-12(15)10-28-19(14)18(16)20(24)27-2/h3-7,12,15,22-23H,8-10H2,1-2H3
InChIKeyCKZHFYBWMVOTHB-UHFFFAOYSA-N
XLogP2.63
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-fluoro-2-(methylaminomethyl)phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
The IUPAC name of methyl 5-[[4-fluoro-2-(methylaminomethyl)phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate (CID 71006427) is methyl 5-[[4-fluoro-2-(methylaminomethyl)phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate.
What is the SMILES notation for methyl 5-[[4-fluoro-2-(methylaminomethyl)phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
The canonical SMILES for methyl 5-[[4-fluoro-2-(methylaminomethyl)phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate is CNCc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)OC)OCC1CC21.
What is the InChIKey of methyl 5-[[4-fluoro-2-(methylaminomethyl)phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
The InChIKey is CKZHFYBWMVOTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5S/c1-22-9-11-7-13(21)3-6-17(11)29(25,26)23-16-5-4-14-15-8-12(15)10-28-19(14)18(16)20(24)27-2/h3-7,12,15,22-23H,8-10H2,1-2H3.
What are the key properties of methyl 5-[[4-fluoro-2-(methylaminomethyl)phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
methyl 5-[[4-fluoro-2-(methylaminomethyl)phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate has a molecular weight of 420.46 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-fluoro-2-(methylaminomethyl)phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate is sourced from PubChem (CID 71006427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).