4-ethoxy-N-(3-methoxyphenyl)sulfonyl-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide

C29H34N2O5S — CID 121253155

IUPAC4-ethoxy-N-(3-methoxyphenyl)sulfonyl-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide
SMILESCCOc1cccc2c1CN(Cc1c(C)cc(C)cc1C)C2(C)C(=O)NS(=O)(=O)c1cccc(OC)c1
InChIInChI=1S/C29H34N2O5S/c1-7-36-27-13-9-12-26-25(27)18-31(17-24-20(3)14-19(2)15-21(24)4)29(26,5)28(32)30-37(33,34)23-11-8-10-22(16-23)35-6/h8-16H,7,17-18H2,1-6H3,(H,30,32)
InChIKeyHOGQECXNWNYGDT-UHFFFAOYSA-N
MW522.67 g/mol
LogP4.76
Rot. Bonds8

About 4-ethoxy-N-(3-methoxyphenyl)sulfonyl-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide

4-ethoxy-N-(3-methoxyphenyl)sulfonyl-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide (PubChem CID 121253155) has the molecular formula C29H34N2O5S and a molecular weight of 522.67 g/mol. Its IUPAC name is 4-ethoxy-N-(3-methoxyphenyl)sulfonyl-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide.

Molecular Properties

Compound Name4-ethoxy-N-(3-methoxyphenyl)sulfonyl-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide
PubChem CID121253155
Molecular FormulaC29H34N2O5S
Molecular Weight522.67 g/mol
Exact Mass522.22
IUPAC Name4-ethoxy-N-(3-methoxyphenyl)sulfonyl-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide
SMILESCCOc1cccc2c1CN(Cc1c(C)cc(C)cc1C)C2(C)C(=O)NS(=O)(=O)c1cccc(OC)c1
InChIInChI=1S/C29H34N2O5S/c1-7-36-27-13-9-12-26-25(27)18-31(17-24-20(3)14-19(2)15-21(24)4)29(26,5)28(32)30-37(33,34)23-11-8-10-22(16-23)35-6/h8-16H,7,17-18H2,1-6H3,(H,30,32)
InChIKeyHOGQECXNWNYGDT-UHFFFAOYSA-N
XLogP4.76
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-ethoxy-N-(3-methoxyphenyl)sulfonyl-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide with MolForge

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Related Compounds

4-ethoxy-N-(1H-indol-6-ylsulfonyl)-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide;molecular hydrogen
CID 162080618
4-ethoxy-1-methyl-N-(1,3-thiazol-2-ylsulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide
CID 121251287
N-[(6-acetamido-2-pyridinyl)sulfonyl]-4-ethoxy-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide
CID 121252242
N-(3-aminophenyl)sulfonyl-4-methoxy-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxamide
CID 121251222
(2R)-2-ethoxy-N-(3-methoxyphenyl)sulfonylpropanamide
CID 95276135
2-(3-methoxyphenyl)sulfonyl-1-[1-[(2,4,6-trimethylphenyl)methyl]indol-2-yl]ethanone
CID 158019812
2-[4-(4,9-diethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]-N-(3-methoxyphenyl)sulfonylacetamide
CID 10210532
[(3-methoxyphenyl)sulfonylamino] butanoate
CID 90797879
3-ethylsulfanyl-N-(3-methoxyphenyl)sulfonylpropanamide
CID 47480123
(2-ethoxyphenyl) 3-methoxybenzoate
CID 19184767
ethyl 4-[(3-methoxyphenyl)sulfonylamino]butanoate
CID 81259857
2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-methoxyphenyl)acetamide
CID 1203950

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-(3-methoxyphenyl)sulfonyl-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide?
The IUPAC name of 4-ethoxy-N-(3-methoxyphenyl)sulfonyl-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide (CID 121253155) is 4-ethoxy-N-(3-methoxyphenyl)sulfonyl-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide.
What is the SMILES notation for 4-ethoxy-N-(3-methoxyphenyl)sulfonyl-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide?
The canonical SMILES for 4-ethoxy-N-(3-methoxyphenyl)sulfonyl-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide is CCOc1cccc2c1CN(Cc1c(C)cc(C)cc1C)C2(C)C(=O)NS(=O)(=O)c1cccc(OC)c1.
What is the InChIKey of 4-ethoxy-N-(3-methoxyphenyl)sulfonyl-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide?
The InChIKey is HOGQECXNWNYGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5S/c1-7-36-27-13-9-12-26-25(27)18-31(17-24-20(3)14-19(2)15-21(24)4)29(26,5)28(32)30-37(33,34)23-11-8-10-22(16-23)35-6/h8-16H,7,17-18H2,1-6H3,(H,30,32).
What are the key properties of 4-ethoxy-N-(3-methoxyphenyl)sulfonyl-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide?
4-ethoxy-N-(3-methoxyphenyl)sulfonyl-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide has a molecular weight of 522.67 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-(3-methoxyphenyl)sulfonyl-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide is sourced from PubChem (CID 121253155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).