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

C26H31FN2O6S — CID 89182889

IUPACmethyl (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
SMILESCCN(CC)C/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)OC)OC[C@H]1OCC[C@@H]21
InChIInChI=1S/C26H31FN2O6S/c1-4-29(5-2)13-6-7-17-15-18(27)8-11-23(17)36(31,32)28-21-10-9-20-19-12-14-34-22(19)16-35-25(20)24(21)26(30)33-3/h6-11,15,19,22,28H,4-5,12-14,16H2,1-3H3/b7-6-/t19-,22+/m0/s1
InChIKeyCMHAJRYOHCJKDE-JNKZXAJXSA-N
MW518.61 g/mol
LogP4.03
Rot. Bonds9

About 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

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 (PubChem CID 89182889) has the molecular formula C26H31FN2O6S and a molecular weight of 518.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID89182889
Molecular FormulaC26H31FN2O6S
Molecular Weight518.61 g/mol
Exact Mass518.19
IUPAC Namemethyl (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
SMILESCCN(CC)C/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)OC)OC[C@H]1OCC[C@@H]21
InChIInChI=1S/C26H31FN2O6S/c1-4-29(5-2)13-6-7-17-15-18(27)8-11-23(17)36(31,32)28-21-10-9-20-19-12-14-34-22(19)16-35-25(20)24(21)26(30)33-3/h6-11,15,19,22,28H,4-5,12-14,16H2,1-3H3/b7-6-/t19-,22+/m0/s1
InChIKeyCMHAJRYOHCJKDE-JNKZXAJXSA-N
XLogP4.03
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

methyl (3aR,9bR)-5-acetyl-7-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]quinoline-6-carboxylate
CID 86713243
(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
methyl 5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-7b-methyl-1a,2-dihydro-1H-cyclopropa[c]chromene-4-carboxylate
CID 86713296
methyl 7-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-4-fluoro-4H-furo[2,3-c]chromene-6-carboxylate
CID 66692972
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-[(Z)-3-(azetidin-1-yl)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate;molecular hydrogen
CID 144621985
N-[(3aS,9bS)-6-(dihydroxymethyl)-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromen-7-yl]-2-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide
CID 126763751
methyl 5-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 86713308
6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid
CID 23647784
7-[[2-[(Z)-4-(diethylamino)but-1-enyl]-4-fluorophenyl]sulfonylamino]-3,4-dimethyl-3,4-dihydro-2H-chromene-8-carboxylic acid
CID 89182943
2-[2-[[(1aR,7bS)-4-methoxycarbonyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-5-yl]sulfamoyl]-5-fluorophenyl]acetic acid
CID 90130986
(3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid
CID 70984712

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)C/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)OC)OC[C@H]1OCC[C@@H]21.
What is the InChIKey of 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?
The InChIKey is CMHAJRYOHCJKDE-JNKZXAJXSA-N. The full InChI is InChI=1S/C26H31FN2O6S/c1-4-29(5-2)13-6-7-17-15-18(27)8-11-23(17)36(31,32)28-21-10-9-20-19-12-14-34-22(19)16-35-25(20)24(21)26(30)33-3/h6-11,15,19,22,28H,4-5,12-14,16H2,1-3H3/b7-6-/t19-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 518.61 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89182889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).