3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one

C24H28N2O5S — CID 43019866

IUPAC3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C3Cc4ccccc4C(=O)O3)CC2)c1C
InChIInChI=1S/C24H28N2O5S/c1-15-13-16(2)18(4)22(17(15)3)32(29,30)26-11-9-25(10-12-26)23(27)21-14-19-7-5-6-8-20(19)24(28)31-21/h5-8,13,21H,9-12,14H2,1-4H3
InChIKeyPIESFWUDHYNOKG-UHFFFAOYSA-N
MW456.56 g/mol
LogP2.53
Rot. Bonds3

About 3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one

3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one (PubChem CID 43019866) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is 3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
PubChem CID43019866
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Name3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C3Cc4ccccc4C(=O)O3)CC2)c1C
InChIInChI=1S/C24H28N2O5S/c1-15-13-16(2)18(4)22(17(15)3)32(29,30)26-11-9-25(10-12-26)23(27)21-14-19-7-5-6-8-20(19)24(28)31-21/h5-8,13,21H,9-12,14H2,1-4H3
InChIKeyPIESFWUDHYNOKG-UHFFFAOYSA-N
XLogP2.53
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 52.53
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
(3S)-3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 8570486
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 43027644
[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9086267
ethyl 4-[4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazin-1-yl]sulfonylbenzoate
CID 30847737
[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9151427
[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9151433
[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9087018
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
cyclopropyl-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110797136
3-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 43055458

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of 3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one (CID 43019866) is 3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for 3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one is Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C3Cc4ccccc4C(=O)O3)CC2)c1C.
What is the InChIKey of 3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The InChIKey is PIESFWUDHYNOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-15-13-16(2)18(4)22(17(15)3)32(29,30)26-11-9-25(10-12-26)23(27)21-14-19-7-5-6-8-20(19)24(28)31-21/h5-8,13,21H,9-12,14H2,1-4H3.
What are the key properties of 3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one has a molecular weight of 456.56 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 43019866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).