3,3-dimethyl-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1H-isoindole-1-carboxamide

C27H30N2O4S — CID 159042245

IUPAC3,3-dimethyl-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1H-isoindole-1-carboxamide
SMILESCc1cc(C)c(CN2C(C(=O)NS(=O)(=O)C3=CC=CCC3=O)c3ccccc3C2(C)C)c(C)c1
InChIInChI=1S/C27H30N2O4S/c1-17-14-18(2)21(19(3)15-17)16-29-25(20-10-6-7-11-22(20)27(29,4)5)26(31)28-34(32,33)24-13-9-8-12-23(24)30/h6-11,13-15,25H,12,16H2,1-5H3,(H,28,31)
InChIKeyJWFCDBYQKYKVHS-UHFFFAOYSA-N
MW478.61 g/mol
LogP4.26
Rot. Bonds5

About 3,3-dimethyl-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1H-isoindole-1-carboxamide

3,3-dimethyl-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1H-isoindole-1-carboxamide (PubChem CID 159042245) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is 3,3-dimethyl-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name3,3-dimethyl-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1H-isoindole-1-carboxamide
PubChem CID159042245
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC Name3,3-dimethyl-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1H-isoindole-1-carboxamide
SMILESCc1cc(C)c(CN2C(C(=O)NS(=O)(=O)C3=CC=CCC3=O)c3ccccc3C2(C)C)c(C)c1
InChIInChI=1S/C27H30N2O4S/c1-17-14-18(2)21(19(3)15-17)16-29-25(20-10-6-7-11-22(20)27(29,4)5)26(31)28-34(32,33)24-13-9-8-12-23(24)30/h6-11,13-15,25H,12,16H2,1-5H3,(H,28,31)
InChIKeyJWFCDBYQKYKVHS-UHFFFAOYSA-N
XLogP4.26
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(benzenesulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-1-carboxamide
CID 121251294
N-(4-aminophenyl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxamide;molecular hydrogen
CID 159288662
N-tert-butyl-5-oxo-6-[(2,4,6-trimethylphenyl)methyl]-7H-benzo[d][2]benzazepine-7-carboxamide
CID 52918047
(1aR,7bR)-2-[(2,4,6-trimethylphenyl)methyl]-1a,7b-dihydro-1H-cyclopropa[c]isoquinolin-3-one
CID 132604763
N-[(2-methoxy-3-pyridinyl)sulfonyl]-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide
CID 121251536
4-ethoxy-1-methyl-N-(1,3-thiazol-2-ylsulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide
CID 121251287
1-[4-bromo-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindol-1-yl]ethanone
CID 158580353
N-(5-tert-butyl-2-methylphenyl)sulfonyl-2-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)acetamide
CID 166322938
(2S,4S)-N-[(6-amino-2-pyridinyl)sulfonyl]-4-phenyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 121253129
1-(benzenesulfonyl)-N-[(2,4,6-trimethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 78851954
N-(benzenesulfonyl)-6-fluoro-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxamide
CID 121252418
(2R,4S)-N-[[6-(diiodoamino)-2-pyridinyl]sulfonyl]-4-phenyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 155084150

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of 3,3-dimethyl-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1H-isoindole-1-carboxamide (CID 159042245) is 3,3-dimethyl-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for 3,3-dimethyl-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for 3,3-dimethyl-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1H-isoindole-1-carboxamide is Cc1cc(C)c(CN2C(C(=O)NS(=O)(=O)C3=CC=CCC3=O)c3ccccc3C2(C)C)c(C)c1.
What is the InChIKey of 3,3-dimethyl-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1H-isoindole-1-carboxamide?
The InChIKey is JWFCDBYQKYKVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-17-14-18(2)21(19(3)15-17)16-29-25(20-10-6-7-11-22(20)27(29,4)5)26(31)28-34(32,33)24-13-9-8-12-23(24)30/h6-11,13-15,25H,12,16H2,1-5H3,(H,28,31).
What are the key properties of 3,3-dimethyl-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1H-isoindole-1-carboxamide?
3,3-dimethyl-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1H-isoindole-1-carboxamide has a molecular weight of 478.61 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 159042245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).