3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one

C22H24N2O7S — CID 43027644

IUPAC3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)C3Cc4ccccc4C(=O)O3)CC2)cc1OC
InChIInChI=1S/C22H24N2O7S/c1-29-18-8-7-16(14-19(18)30-2)32(27,28)24-11-9-23(10-12-24)21(25)20-13-15-5-3-4-6-17(15)22(26)31-20/h3-8,14,20H,9-13H2,1-2H3
InChIKeyPJIRGBKMIGTGPI-UHFFFAOYSA-N
MW460.51 g/mol
LogP1.32
Rot. Bonds5

About 3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one

3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one (PubChem CID 43027644) has the molecular formula C22H24N2O7S and a molecular weight of 460.51 g/mol. Its IUPAC name is 3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
PubChem CID43027644
Molecular FormulaC22H24N2O7S
Molecular Weight460.51 g/mol
Exact Mass460.13
IUPAC Name3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)C3Cc4ccccc4C(=O)O3)CC2)cc1OC
InChIInChI=1S/C22H24N2O7S/c1-29-18-8-7-16(14-19(18)30-2)32(27,28)24-11-9-23(10-12-24)21(25)20-13-15-5-3-4-6-17(15)22(26)31-20/h3-8,14,20H,9-13H2,1-2H3
InChIKeyPJIRGBKMIGTGPI-UHFFFAOYSA-N
XLogP1.32
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 43019866
(3S)-3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 8570486
(3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 26539460
[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9021310
1-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidine-4-carboxamide
CID 51980812
[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9087018
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate
CID 2051856
4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 27852627
[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-pyridin-2-ylmethanone
CID 9021288
[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 9087045
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 2051875
3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 27852651

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of 3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one (CID 43027644) is 3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for 3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one is COc1ccc(S(=O)(=O)N2CCN(C(=O)C3Cc4ccccc4C(=O)O3)CC2)cc1OC.
What is the InChIKey of 3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The InChIKey is PJIRGBKMIGTGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7S/c1-29-18-8-7-16(14-19(18)30-2)32(27,28)24-11-9-23(10-12-24)21(25)20-13-15-5-3-4-6-17(15)22(26)31-20/h3-8,14,20H,9-13H2,1-2H3.
What are the key properties of 3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one has a molecular weight of 460.51 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 43027644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).