(3S)-3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one

C20H19FN2O5S — CID 8570486

IUPAC(3S)-3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
SMILESO=C1O[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)Cc2ccccc21
InChIInChI=1S/C20H19FN2O5S/c21-16-7-3-4-8-18(16)29(26,27)23-11-9-22(10-12-23)19(24)17-13-14-5-1-2-6-15(14)20(25)28-17/h1-8,17H,9-13H2/t17-/m0/s1
InChIKeyNBNNFEUXDZICEV-KRWDZBQOSA-N
MW418.45 g/mol
LogP1.44
Rot. Bonds3

About (3S)-3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one

(3S)-3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one (PubChem CID 8570486) has the molecular formula C20H19FN2O5S and a molecular weight of 418.45 g/mol. Its IUPAC name is (3S)-3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S)-3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
PubChem CID8570486
Molecular FormulaC20H19FN2O5S
Molecular Weight418.45 g/mol
Exact Mass418.10
IUPAC Name(3S)-3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
SMILESO=C1O[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)Cc2ccccc21
InChIInChI=1S/C20H19FN2O5S/c21-16-7-3-4-8-18(16)29(26,27)23-11-9-22(10-12-23)19(24)17-13-14-5-1-2-6-15(14)20(25)28-17/h1-8,17H,9-13H2/t17-/m0/s1
InChIKeyNBNNFEUXDZICEV-KRWDZBQOSA-N
XLogP1.44
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 26539460
3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 43019866
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 43027644
ethyl 4-[4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazin-1-yl]sulfonylbenzoate
CID 30847737
1-[3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 4967697
N-(4-fluorophenyl)-4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazine-1-carboxamide
CID 37443076
1-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidine-4-carboxamide
CID 51980812
(2,2-dichlorocyclopropyl)-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 78780160
[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 9087045
3-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 43055458
2,3-dihydro-1-benzofuran-2-yl-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 18090227
3-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 119035696

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S)-3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one (CID 8570486) is (3S)-3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S)-3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S)-3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one is O=C1O[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)Cc2ccccc21.
What is the InChIKey of (3S)-3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The InChIKey is NBNNFEUXDZICEV-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19FN2O5S/c21-16-7-3-4-8-18(16)29(26,27)23-11-9-22(10-12-23)19(24)17-13-14-5-1-2-6-15(14)20(25)28-17/h1-8,17H,9-13H2/t17-/m0/s1.
What are the key properties of (3S)-3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
(3S)-3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one has a molecular weight of 418.45 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 8570486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).