(1aR,7bS)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

C24H27FN2O5S — CID 71470743

IUPAC(1aR,7bS)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
SMILESCCN(CC)C/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)OC[C@@H]1C[C@H]21
InChIInChI=1S/C24H27FN2O5S/c1-3-27(4-2)11-5-6-15-12-17(25)7-10-21(15)33(30,31)26-20-9-8-18-19-13-16(19)14-32-23(18)22(20)24(28)29/h5-10,12,16,19,26H,3-4,11,13-14H2,1-2H3,(H,28,29)/b6-5-/t16-,19-/m0/s1
InChIKeyGCHDTSWCKKSVAG-MIGHCRNESA-N
MW474.55 g/mol
LogP4.18
Rot. Bonds9

About (1aR,7bS)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

(1aR,7bS)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (PubChem CID 71470743) has the molecular formula C24H27FN2O5S and a molecular weight of 474.55 g/mol. Its IUPAC name is (1aR,7bS)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.

Molecular Properties

Compound Name(1aR,7bS)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
PubChem CID71470743
Molecular FormulaC24H27FN2O5S
Molecular Weight474.55 g/mol
Exact Mass474.16
IUPAC Name(1aR,7bS)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
SMILESCCN(CC)C/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)OC[C@@H]1C[C@H]21
InChIInChI=1S/C24H27FN2O5S/c1-3-27(4-2)11-5-6-15-12-17(25)7-10-21(15)33(30,31)26-20-9-8-18-19-13-16(19)14-32-23(18)22(20)24(28)29/h5-10,12,16,19,26H,3-4,11,13-14H2,1-2H3,(H,28,29)/b6-5-/t16-,19-/m0/s1
InChIKeyGCHDTSWCKKSVAG-MIGHCRNESA-N
XLogP4.18
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1aR,7bS)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid with MolForge

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Related Compounds

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
5-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 86713253
(1aR,7bS)-5-[[4-fluoro-2-[(Z)-3-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 74762850
7-[[2-[(Z)-4-(diethylamino)but-1-enyl]-4-fluorophenyl]sulfonylamino]-3,4-dimethyl-3,4-dihydro-2H-chromene-8-carboxylic acid
CID 89182943
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
methyl (1aR,7bS)-5-[[2-[2-(diethylaminomethyl)cyclopropyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 90131035
[(1aS,7bR)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-4-yl] hydrogen carbonate
CID 122420650
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
(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
6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid
CID 23647784
(1aS,7bR)-5-[[2-[(1-ethylpiperidin-4-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470569
methyl 5-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 86713308

Frequently Asked Questions

What is the IUPAC name of (1aR,7bS)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
The IUPAC name of (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) is (1aR,7bS)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.
What is the SMILES notation for (1aR,7bS)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
The canonical SMILES for (1aR,7bS)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is CCN(CC)C/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)OC[C@@H]1C[C@H]21.
What is the InChIKey of (1aR,7bS)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
The InChIKey is GCHDTSWCKKSVAG-MIGHCRNESA-N. The full InChI is InChI=1S/C24H27FN2O5S/c1-3-27(4-2)11-5-6-15-12-17(25)7-10-21(15)33(30,31)26-20-9-8-18-19-13-16(19)14-32-23(18)22(20)24(28)29/h5-10,12,16,19,26H,3-4,11,13-14H2,1-2H3,(H,28,29)/b6-5-/t16-,19-/m0/s1.
What are the key properties of (1aR,7bS)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
(1aR,7bS)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid has a molecular weight of 474.55 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7bS)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is sourced from PubChem (CID 71470743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).