2-[[1-[[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid

C19H17F3N2O8S — CID 139604867

IUPAC2-[[1-[[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc2c(c1)CCOC2CNS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17F3N2O8S/c20-19(21,22)12-1-4-17(15(8-12)24(27)28)33(29,30)23-9-16-14-3-2-13(32-10-18(25)26)7-11(14)5-6-31-16/h1-4,7-8,16,23H,5-6,9-10H2,(H,25,26)
InChIKeyRAGRCRWLWXHLOK-UHFFFAOYSA-N
MW490.41 g/mol
LogP2.67
Rot. Bonds8

About 2-[[1-[[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid

2-[[1-[[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid (PubChem CID 139604867) has the molecular formula C19H17F3N2O8S and a molecular weight of 490.41 g/mol. Its IUPAC name is 2-[[1-[[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[1-[[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid
PubChem CID139604867
Molecular FormulaC19H17F3N2O8S
Molecular Weight490.41 g/mol
Exact Mass490.07
IUPAC Name2-[[1-[[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc2c(c1)CCOC2CNS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17F3N2O8S/c20-19(21,22)12-1-4-17(15(8-12)24(27)28)33(29,30)23-9-16-14-3-2-13(32-10-18(25)26)7-11(14)5-6-31-16/h1-4,7-8,16,23H,5-6,9-10H2,(H,25,26)
InChIKeyRAGRCRWLWXHLOK-UHFFFAOYSA-N
XLogP2.67
TPSA145.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[1-[(2-phenylethenylsulfonylamino)methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid
CID 139604880
2-[[5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 19855465
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide
CID 21092252
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 21092251
4-methoxy-2-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 31068808
(2S,3R)-3-hydroxy-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 102251134
2-(3,4-dinitrophenoxy)acetic acid
CID 14373082
(2S)-2-amino-N-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpropanamide
CID 143175710
2-[(4-methoxy-2-nitrophenyl)sulfonylamino]oxyacetic acid
CID 60713550
2-(4-fluorophenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9277134
benzyl N-[(3S,4R)-3-hydroxy-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-[2-[(2-nitrophenyl)sulfonylamino]ethyl]carbamate
CID 177204764
2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]oxirane
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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[1-[[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid (CID 139604867) is 2-[[1-[[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[1-[[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[1-[[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid is O=C(O)COc1ccc2c(c1)CCOC2CNS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[1-[[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid?
The InChIKey is RAGRCRWLWXHLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O8S/c20-19(21,22)12-1-4-17(15(8-12)24(27)28)33(29,30)23-9-16-14-3-2-13(32-10-18(25)26)7-11(14)5-6-31-16/h1-4,7-8,16,23H,5-6,9-10H2,(H,25,26).
What are the key properties of 2-[[1-[[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid?
2-[[1-[[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid has a molecular weight of 490.41 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]methyl]-3,4-dihydro-1H-isochromen-6-yl]oxy]acetic acid is sourced from PubChem (CID 139604867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).