(3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

C19H18FNO5S — CID 99811513

IUPAC(3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESC[C@@H](NC(=O)[C@H]1Cc2ccccc2C(=O)O1)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C19H18FNO5S/c1-11(12-7-8-17(15(20)9-12)27(2,24)25)21-18(22)16-10-13-5-3-4-6-14(13)19(23)26-16/h3-9,11,16H,10H2,1-2H3,(H,21,22)/t11-,16-/m1/s1
InChIKeyRGIKZORNUYWVDM-BDJLRTHQSA-N
MW391.42 g/mol
LogP2.19
Rot. Bonds4

About (3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

(3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 99811513) has the molecular formula C19H18FNO5S and a molecular weight of 391.42 g/mol. Its IUPAC name is (3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID99811513
Molecular FormulaC19H18FNO5S
Molecular Weight391.42 g/mol
Exact Mass391.09
IUPAC Name(3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESC[C@@H](NC(=O)[C@H]1Cc2ccccc2C(=O)O1)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C19H18FNO5S/c1-11(12-7-8-17(15(20)9-12)27(2,24)25)21-18(22)16-10-13-5-3-4-6-14(13)19(23)26-16/h3-9,11,16H,10H2,1-2H3,(H,21,22)/t11-,16-/m1/s1
InChIKeyRGIKZORNUYWVDM-BDJLRTHQSA-N
XLogP2.19
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 99811513) is (3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is C[C@@H](NC(=O)[C@H]1Cc2ccccc2C(=O)O1)c1ccc(S(C)(=O)=O)c(F)c1.
What is the InChIKey of (3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is RGIKZORNUYWVDM-BDJLRTHQSA-N. The full InChI is InChI=1S/C19H18FNO5S/c1-11(12-7-8-17(15(20)9-12)27(2,24)25)21-18(22)16-10-13-5-3-4-6-14(13)19(23)26-16/h3-9,11,16H,10H2,1-2H3,(H,21,22)/t11-,16-/m1/s1.
What are the key properties of (3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 391.42 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 99811513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).