(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

C25H25FN2O5S — CID 74763775

IUPAC(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
SMILESO=C(O)c1c(NS(=O)(=O)c2ccc(F)cc2C=C2CN3CCC2CC3)ccc2c1OC[C@@H]1C[C@H]21
InChIInChI=1S/C25H25FN2O5S/c26-18-1-4-22(15(10-18)9-16-12-28-7-5-14(16)6-8-28)34(31,32)27-21-3-2-19-20-11-17(20)13-33-24(19)23(21)25(29)30/h1-4,9-10,14,17,20,27H,5-8,11-13H2,(H,29,30)/t17-,20-/m0/s1
InChIKeyLNRHPHWYLXZKMD-PXNSSMCTSA-N
MW484.55 g/mol
LogP3.93
Rot. Bonds5

About (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

(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 (PubChem CID 74763775) has the molecular formula C25H25FN2O5S and a molecular weight of 484.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID74763775
Molecular FormulaC25H25FN2O5S
Molecular Weight484.55 g/mol
Exact Mass484.15
IUPAC Name(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
SMILESO=C(O)c1c(NS(=O)(=O)c2ccc(F)cc2C=C2CN3CCC2CC3)ccc2c1OC[C@@H]1C[C@H]21
InChIInChI=1S/C25H25FN2O5S/c26-18-1-4-22(15(10-18)9-16-12-28-7-5-14(16)6-8-28)34(31,32)27-21-3-2-19-20-11-17(20)13-33-24(19)23(21)25(29)30/h1-4,9-10,14,17,20,27H,5-8,11-13H2,(H,29,30)/t17-,20-/m0/s1
InChIKeyLNRHPHWYLXZKMD-PXNSSMCTSA-N
XLogP3.93
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 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
(1aR)-5-[[2-[(Z)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-4-fluorophenyl]sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 129232613
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
(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-[[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
(1aS,7bR)-5-[[2-[(1-ethylpiperidin-4-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470569
(1aS,7bR)-5-[[2-[3-(azetidin-1-yl)propyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71471265
methyl 5-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 86713308
(1aR,7bS)-5-[[4-fluoro-2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 118955083
5-[[2-[2-[[(3R)-1-ethylpyrrolidin-3-yl]-methylamino]-2-oxoethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 90071880
(1aR,7bS)-5-[[2-[2-[(1-ethylpyrrolidin-3-yl)amino]-2-oxoethyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 118955111
(1aS,7bR)-5-[[2-[[[(3S)-1-ethylpyrrolidine-3-carbonyl]amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470648

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)c1c(NS(=O)(=O)c2ccc(F)cc2C=C2CN3CCC2CC3)ccc2c1OC[C@@H]1C[C@H]21.
What is the InChIKey of (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?
The InChIKey is LNRHPHWYLXZKMD-PXNSSMCTSA-N. The full InChI is InChI=1S/C25H25FN2O5S/c26-18-1-4-22(15(10-18)9-16-12-28-7-5-14(16)6-8-28)34(31,32)27-21-3-2-19-20-11-17(20)13-33-24(19)23(21)25(29)30/h1-4,9-10,14,17,20,27H,5-8,11-13H2,(H,29,30)/t17-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 484.55 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 74763775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).