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

C19H18FNO5S — CID 99811510

IUPAC(3S)-N-[(1S)-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-/m0/s1
InChIKeyRGIKZORNUYWVDM-ZBEGNZNMSA-N
MW391.42 g/mol
LogP2.19
Rot. Bonds4

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

(3S)-N-[(1S)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 99811510) has the molecular formula C19H18FNO5S and a molecular weight of 391.42 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID99811510
Molecular FormulaC19H18FNO5S
Molecular Weight391.42 g/mol
Exact Mass391.09
IUPAC Name(3S)-N-[(1S)-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-/m0/s1
InChIKeyRGIKZORNUYWVDM-ZBEGNZNMSA-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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Related Compounds

(3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 99811513
N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 102558271
(3S)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 30823270
N-[1-(3-bromophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 43059240
4-[1-(3-fluoro-4-methylsulfonylphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673846
1-oxo-N-(1-thiophen-2-ylethyl)-3,4-dihydroisochromene-3-carboxamide
CID 5262609
N-benzhydryl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51174866
N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]pyrazolidine-3-carboxamide
CID 134068376
N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]piperidine-2-carboxamide
CID 119333652
(3R)-N-[(1R)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,4-dihydro-2H-chromen-3-amine
CID 129393950
3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-2-methyl-3-phenylpropanamide
CID 119801225
N-(2-fluorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4901890

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 99811510) is (3S)-N-[(1S)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-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 (3S)-N-[(1S)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is RGIKZORNUYWVDM-ZBEGNZNMSA-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-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3S)-N-[(1S)-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 (3S)-N-[(1S)-1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 99811510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).