6-fluoro-2-[methyl(oxan-4-yl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

C16H21FN2O5S — CID 138057820

IUPAC6-fluoro-2-[methyl(oxan-4-yl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESCN(C1CCOCC1)S(=O)(=O)N1CCc2cc(F)cc(C(=O)O)c2C1
InChIInChI=1S/C16H21FN2O5S/c1-18(13-3-6-24-7-4-13)25(22,23)19-5-2-11-8-12(17)9-14(16(20)21)15(11)10-19/h8-9,13H,2-7,10H2,1H3,(H,20,21)
InChIKeySRQZRQAYRMHGFV-UHFFFAOYSA-N
MW372.42 g/mol
LogP1.24
Rot. Bonds4

About 6-fluoro-2-[methyl(oxan-4-yl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

6-fluoro-2-[methyl(oxan-4-yl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (PubChem CID 138057820) has the molecular formula C16H21FN2O5S and a molecular weight of 372.42 g/mol. Its IUPAC name is 6-fluoro-2-[methyl(oxan-4-yl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-2-[methyl(oxan-4-yl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
PubChem CID138057820
Molecular FormulaC16H21FN2O5S
Molecular Weight372.42 g/mol
Exact Mass372.12
IUPAC Name6-fluoro-2-[methyl(oxan-4-yl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESCN(C1CCOCC1)S(=O)(=O)N1CCc2cc(F)cc(C(=O)O)c2C1
InChIInChI=1S/C16H21FN2O5S/c1-18(13-3-6-24-7-4-13)25(22,23)19-5-2-11-8-12(17)9-14(16(20)21)15(11)10-19/h8-9,13H,2-7,10H2,1H3,(H,20,21)
InChIKeySRQZRQAYRMHGFV-UHFFFAOYSA-N
XLogP1.24
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-[methyl(oxan-4-yl)sulfamoyl]benzoic acid
CID 43610883
4-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 107907567
4-fluoro-N,2,6-trimethyl-N-(oxan-4-yl)benzenesulfonamide
CID 107326757
1-[methyl(oxan-4-yl)sulfamoyl]piperidine-2-carboxylic acid
CID 60858619
2-hydroxy-5-[methyl(oxan-4-yl)sulfamoyl]benzoic acid
CID 43610875
2-bromo-5-fluoro-3-morpholin-4-ylsulfonylbenzoic acid
CID 16776821
2-[(3-chloro-5-hydroxyphenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 146097115
7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 154851101
4-[cyclohexyl(methyl)sulfamoyl]-N-(oxan-4-yl)piperazine-1-carboxamide
CID 128943193
2-fluoro-5-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 114012202
methyl 2-[(6-fluoro-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]cyclohexane-1-carboxylate
CID 136540544
(E)-3-[3-fluoro-5-[methyl(oxan-4-yl)amino]phenyl]prop-2-enoic acid
CID 106531430

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[methyl(oxan-4-yl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The IUPAC name of 6-fluoro-2-[methyl(oxan-4-yl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (CID 138057820) is 6-fluoro-2-[methyl(oxan-4-yl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.
What is the SMILES notation for 6-fluoro-2-[methyl(oxan-4-yl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The canonical SMILES for 6-fluoro-2-[methyl(oxan-4-yl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is CN(C1CCOCC1)S(=O)(=O)N1CCc2cc(F)cc(C(=O)O)c2C1.
What is the InChIKey of 6-fluoro-2-[methyl(oxan-4-yl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The InChIKey is SRQZRQAYRMHGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O5S/c1-18(13-3-6-24-7-4-13)25(22,23)19-5-2-11-8-12(17)9-14(16(20)21)15(11)10-19/h8-9,13H,2-7,10H2,1H3,(H,20,21).
What are the key properties of 6-fluoro-2-[methyl(oxan-4-yl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
6-fluoro-2-[methyl(oxan-4-yl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid has a molecular weight of 372.42 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[methyl(oxan-4-yl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is sourced from PubChem (CID 138057820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).