2-fluoro-5-[(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)sulfamoyl]-3-methylbenzoic acid

C17H14F2N2O5S — CID 154756401

IUPAC2-fluoro-5-[(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)sulfamoyl]-3-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)Nc2ccc3c(c2F)CCNC3=O)cc(C(=O)O)c1F
InChIInChI=1S/C17H14F2N2O5S/c1-8-6-9(7-12(14(8)18)17(23)24)27(25,26)21-13-3-2-11-10(15(13)19)4-5-20-16(11)22/h2-3,6-7,21H,4-5H2,1H3,(H,20,22)(H,23,24)
InChIKeyNSOSKIHSDYHFSS-UHFFFAOYSA-N
MW396.37 g/mol
LogP2.06
Rot. Bonds4

About 2-fluoro-5-[(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)sulfamoyl]-3-methylbenzoic acid

2-fluoro-5-[(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)sulfamoyl]-3-methylbenzoic acid (PubChem CID 154756401) has the molecular formula C17H14F2N2O5S and a molecular weight of 396.37 g/mol. Its IUPAC name is 2-fluoro-5-[(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)sulfamoyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)sulfamoyl]-3-methylbenzoic acid
PubChem CID154756401
Molecular FormulaC17H14F2N2O5S
Molecular Weight396.37 g/mol
Exact Mass396.06
IUPAC Name2-fluoro-5-[(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)sulfamoyl]-3-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)Nc2ccc3c(c2F)CCNC3=O)cc(C(=O)O)c1F
InChIInChI=1S/C17H14F2N2O5S/c1-8-6-9(7-12(14(8)18)17(23)24)27(25,26)21-13-3-2-11-10(15(13)19)4-5-20-16(11)22/h2-3,6-7,21H,4-5H2,1H3,(H,20,22)(H,23,24)
InChIKeyNSOSKIHSDYHFSS-UHFFFAOYSA-N
XLogP2.06
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)sulfamoyl]-3-methylbenzoic acid?
The IUPAC name of 2-fluoro-5-[(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)sulfamoyl]-3-methylbenzoic acid (CID 154756401) is 2-fluoro-5-[(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)sulfamoyl]-3-methylbenzoic acid.
What is the SMILES notation for 2-fluoro-5-[(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)sulfamoyl]-3-methylbenzoic acid?
The canonical SMILES for 2-fluoro-5-[(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)sulfamoyl]-3-methylbenzoic acid is Cc1cc(S(=O)(=O)Nc2ccc3c(c2F)CCNC3=O)cc(C(=O)O)c1F.
What is the InChIKey of 2-fluoro-5-[(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)sulfamoyl]-3-methylbenzoic acid?
The InChIKey is NSOSKIHSDYHFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O5S/c1-8-6-9(7-12(14(8)18)17(23)24)27(25,26)21-13-3-2-11-10(15(13)19)4-5-20-16(11)22/h2-3,6-7,21H,4-5H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 2-fluoro-5-[(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)sulfamoyl]-3-methylbenzoic acid?
2-fluoro-5-[(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)sulfamoyl]-3-methylbenzoic acid has a molecular weight of 396.37 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(5-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)sulfamoyl]-3-methylbenzoic acid is sourced from PubChem (CID 154756401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).