(3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one

C20H18F2N2O5S — CID 26539460

IUPAC(3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
SMILESO=C1O[C@@H](C(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)Cc2ccccc21
InChIInChI=1S/C20H18F2N2O5S/c21-15-6-3-7-16(22)18(15)30(27,28)24-10-8-23(9-11-24)19(25)17-12-13-4-1-2-5-14(13)20(26)29-17/h1-7,17H,8-12H2/t17-/m1/s1
InChIKeyYZSZLGSAJCLKRJ-QGZVFWFLSA-N
MW436.44 g/mol
LogP1.58
Rot. Bonds3

About (3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one

(3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one (PubChem CID 26539460) has the molecular formula C20H18F2N2O5S and a molecular weight of 436.44 g/mol. Its IUPAC name is (3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
PubChem CID26539460
Molecular FormulaC20H18F2N2O5S
Molecular Weight436.44 g/mol
Exact Mass436.09
IUPAC Name(3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
SMILESO=C1O[C@@H](C(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)Cc2ccccc21
InChIInChI=1S/C20H18F2N2O5S/c21-15-6-3-7-16(22)18(15)30(27,28)24-10-8-23(9-11-24)19(25)17-12-13-4-1-2-5-14(13)20(26)29-17/h1-7,17H,8-12H2/t17-/m1/s1
InChIKeyYZSZLGSAJCLKRJ-QGZVFWFLSA-N
XLogP1.58
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 8570486
3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 43019866
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 9370296
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(1,4-dioxan-2-yl)methanone
CID 55647596
N-(4-fluorophenyl)-4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazine-1-carboxamide
CID 37443076
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
1-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidine-4-carboxamide
CID 51980812
[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 9087045
[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9086267
(1R,5R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one
CID 98398756
(3S)-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 35858470

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of (3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one (CID 26539460) is (3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one is O=C1O[C@@H](C(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)Cc2ccccc21.
What is the InChIKey of (3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The InChIKey is YZSZLGSAJCLKRJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H18F2N2O5S/c21-15-6-3-7-16(22)18(15)30(27,28)24-10-8-23(9-11-24)19(25)17-12-13-4-1-2-5-14(13)20(26)29-17/h1-7,17H,8-12H2/t17-/m1/s1.
What are the key properties of (3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
(3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one has a molecular weight of 436.44 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 26539460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).