(1aR,7bS)-5-[[4-fluoro-2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

C20H16F4N2O6S — CID 118955083

IUPAC(1aR,7bS)-5-[[4-fluoro-2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2ccc(F)cc2CNC(=O)C(F)(F)F)ccc2c1OC[C@@H]1C[C@H]21
InChIInChI=1S/C20H16F4N2O6S/c21-11-1-4-15(9(5-11)7-25-19(29)20(22,23)24)33(30,31)26-14-3-2-12-13-6-10(13)8-32-17(12)16(14)18(27)28/h1-5,10,13,26H,6-8H2,(H,25,29)(H,27,28)/t10-,13-/m0/s1
InChIKeyBUSYOBOEKNDZEX-GWCFXTLKSA-N
MW488.42 g/mol
LogP3.00
Rot. Bonds6

About (1aR,7bS)-5-[[4-fluoro-2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

(1aR,7bS)-5-[[4-fluoro-2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (PubChem CID 118955083) has the molecular formula C20H16F4N2O6S and a molecular weight of 488.42 g/mol. Its IUPAC name is (1aR,7bS)-5-[[4-fluoro-2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.

Molecular Properties

Compound Name(1aR,7bS)-5-[[4-fluoro-2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
PubChem CID118955083
Molecular FormulaC20H16F4N2O6S
Molecular Weight488.42 g/mol
Exact Mass488.07
IUPAC Name(1aR,7bS)-5-[[4-fluoro-2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2ccc(F)cc2CNC(=O)C(F)(F)F)ccc2c1OC[C@@H]1C[C@H]21
InChIInChI=1S/C20H16F4N2O6S/c21-11-1-4-15(9(5-11)7-25-19(29)20(22,23)24)33(30,31)26-14-3-2-12-13-6-10(13)8-32-17(12)16(14)18(27)28/h1-5,10,13,26H,6-8H2,(H,25,29)(H,27,28)/t10-,13-/m0/s1
InChIKeyBUSYOBOEKNDZEX-GWCFXTLKSA-N
XLogP3.00
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.42
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1aR,7bS)-5-[[4-fluoro-2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid with MolForge

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Related Compounds

(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
(1aS,7bR)-5-[[2-[[[(2R)-1-ethylpyrrolidine-2-carbonyl]amino]methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470239
(1aS,7bR)-5-[[2-[3-(azetidin-1-yl)propyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71471265
5-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 86713253
(1aS,7bR)-5-[[2-[(1-ethylpiperidin-4-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470569
2-[2-[[(1aR,7bS)-4-methoxycarbonyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-5-yl]sulfamoyl]-5-fluorophenyl]acetic acid
CID 90130986
(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
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
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
methyl (1aR,7bS)-5-[[2-(2,2-dimethyl-3-oxopropyl)-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 118965594
(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

Frequently Asked Questions

What is the IUPAC name of (1aR,7bS)-5-[[4-fluoro-2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
The IUPAC name of (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) is (1aR,7bS)-5-[[4-fluoro-2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.
What is the SMILES notation for (1aR,7bS)-5-[[4-fluoro-2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
The canonical SMILES for (1aR,7bS)-5-[[4-fluoro-2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is O=C(O)c1c(NS(=O)(=O)c2ccc(F)cc2CNC(=O)C(F)(F)F)ccc2c1OC[C@@H]1C[C@H]21.
What is the InChIKey of (1aR,7bS)-5-[[4-fluoro-2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
The InChIKey is BUSYOBOEKNDZEX-GWCFXTLKSA-N. The full InChI is InChI=1S/C20H16F4N2O6S/c21-11-1-4-15(9(5-11)7-25-19(29)20(22,23)24)33(30,31)26-14-3-2-12-13-6-10(13)8-32-17(12)16(14)18(27)28/h1-5,10,13,26H,6-8H2,(H,25,29)(H,27,28)/t10-,13-/m0/s1.
What are the key properties of (1aR,7bS)-5-[[4-fluoro-2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
(1aR,7bS)-5-[[4-fluoro-2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid has a molecular weight of 488.42 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7bS)-5-[[4-fluoro-2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is sourced from PubChem (CID 118955083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).