6-(2-methoxypropan-2-yl)-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide

C26H36N2O4S — CID 102476325

IUPAC6-(2-methoxypropan-2-yl)-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide
SMILESCOC(C)(C)c1cc2c(cc1C(=O)N(C(C)C)C(C)C)CN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C26H36N2O4S/c1-17(2)28(18(3)4)25(29)23-13-20-15-27(16-21(20)14-24(23)26(6,7)32-8)33(30,31)22-11-9-19(5)10-12-22/h9-14,17-18H,15-16H2,1-8H3
InChIKeyVJZUCGUJWQFXDV-UHFFFAOYSA-N
MW472.65 g/mol
LogP4.84
Rot. Bonds7

About 6-(2-methoxypropan-2-yl)-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide

6-(2-methoxypropan-2-yl)-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide (PubChem CID 102476325) has the molecular formula C26H36N2O4S and a molecular weight of 472.65 g/mol. Its IUPAC name is 6-(2-methoxypropan-2-yl)-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

Compound Name6-(2-methoxypropan-2-yl)-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide
PubChem CID102476325
Molecular FormulaC26H36N2O4S
Molecular Weight472.65 g/mol
Exact Mass472.24
IUPAC Name6-(2-methoxypropan-2-yl)-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide
SMILESCOC(C)(C)c1cc2c(cc1C(=O)N(C(C)C)C(C)C)CN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C26H36N2O4S/c1-17(2)28(18(3)4)25(29)23-13-20-15-27(16-21(20)14-24(23)26(6,7)32-8)33(30,31)22-11-9-19(5)10-12-22/h9-14,17-18H,15-16H2,1-8H3
InChIKeyVJZUCGUJWQFXDV-UHFFFAOYSA-N
XLogP4.84
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.65
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-methoxypropan-2-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide
CID 135000013
5,6-bis(bromomethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 138981305
N-[2-[tert-butyl-[(4-methoxyphenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide
CID 121373726
methyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindole-6-carboxylate
CID 71507854
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286
methyl 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-4-yl]acetate
CID 102334192
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
2-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 18143240
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
2-(4-methylphenyl)sulfonyl-5-phenyl-1,3-dihydroisoindole
CID 11268113
N-hydroxy-3-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide
CID 74326373
methyl (2R)-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]propanoate
CID 129352639

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxypropan-2-yl)-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide?
The IUPAC name of 6-(2-methoxypropan-2-yl)-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide (CID 102476325) is 6-(2-methoxypropan-2-yl)-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide.
What is the SMILES notation for 6-(2-methoxypropan-2-yl)-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide?
The canonical SMILES for 6-(2-methoxypropan-2-yl)-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide is COC(C)(C)c1cc2c(cc1C(=O)N(C(C)C)C(C)C)CN(S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of 6-(2-methoxypropan-2-yl)-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide?
The InChIKey is VJZUCGUJWQFXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4S/c1-17(2)28(18(3)4)25(29)23-13-20-15-27(16-21(20)14-24(23)26(6,7)32-8)33(30,31)22-11-9-19(5)10-12-22/h9-14,17-18H,15-16H2,1-8H3.
What are the key properties of 6-(2-methoxypropan-2-yl)-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide?
6-(2-methoxypropan-2-yl)-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 472.65 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxypropan-2-yl)-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 102476325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).