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

C29H34N4O5S — CID 121252242

IUPACN-[(6-acetamido-2-pyridinyl)sulfonyl]-4-ethoxy-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(NC(C)=O)n1
InChIInChI=1S/C29H34N4O5S/c1-7-38-25-11-8-10-24-23(25)17-33(16-22-19(3)14-18(2)15-20(22)4)29(24,6)28(35)32-39(36,37)27-13-9-12-26(31-27)30-21(5)34/h8-15H,7,16-17H2,1-6H3,(H,32,35)(H,30,31,34)
InChIKeyINEZINSFTAFESK-UHFFFAOYSA-N
MW550.68 g/mol
LogP4.10
Rot. Bonds8

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

N-[(6-acetamido-2-pyridinyl)sulfonyl]-4-ethoxy-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide (PubChem CID 121252242) has the molecular formula C29H34N4O5S and a molecular weight of 550.68 g/mol. Its IUPAC name is N-[(6-acetamido-2-pyridinyl)sulfonyl]-4-ethoxy-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-[(6-acetamido-2-pyridinyl)sulfonyl]-4-ethoxy-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide
PubChem CID121252242
Molecular FormulaC29H34N4O5S
Molecular Weight550.68 g/mol
Exact Mass550.22
IUPAC NameN-[(6-acetamido-2-pyridinyl)sulfonyl]-4-ethoxy-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(NC(C)=O)n1
InChIInChI=1S/C29H34N4O5S/c1-7-38-25-11-8-10-24-23(25)17-33(16-22-19(3)14-18(2)15-20(22)4)29(24,6)28(35)32-39(36,37)27-13-9-12-26(31-27)30-21(5)34/h8-15H,7,16-17H2,1-6H3,(H,32,35)(H,30,31,34)
InChIKeyINEZINSFTAFESK-UHFFFAOYSA-N
XLogP4.10
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

4-ethoxy-1-methyl-N-(1,3-thiazol-2-ylsulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide
CID 121251287
4-ethoxy-N-(3-methoxyphenyl)sulfonyl-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide
CID 121253155
4-ethoxy-N-(1H-indol-6-ylsulfonyl)-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide;molecular hydrogen
CID 162080618
N-[(2-methoxy-3-pyridinyl)sulfonyl]-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide
CID 121251536
N-[(6-amino-2-pyridinyl)sulfonyl]-5-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 121251980
(2S,4S)-N-[(6-amino-2-pyridinyl)sulfonyl]-4-phenyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 121253129
(2R,4S)-N-[[6-(diiodoamino)-2-pyridinyl]sulfonyl]-4-phenyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 155084150
N-(3,4-diethoxyphenyl)-N'-(6-methyl-2-pyridinyl)oxamide
CID 108519873
N-(2-ethoxyphenyl)-2,4,6-trimethylbenzamide
CID 17060500
6-acetamido-N-(7-ethoxy-2-ethylimidazo[1,2-a]pyridin-6-yl)pyridine-2-carboxamide
CID 154655727
1-(2-cyclohexyl-5-methylphenoxy)-N-[[6-[[(2R)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
CID 156781886
(2R)-2-(2-ethoxy-5-ethylphenyl)-N-(2-methylquinolin-5-yl)sulfonyloxolane-2-carboxamide
CID 164571549

Frequently Asked Questions

What is the IUPAC name of N-[(6-acetamido-2-pyridinyl)sulfonyl]-4-ethoxy-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide?
The IUPAC name of N-[(6-acetamido-2-pyridinyl)sulfonyl]-4-ethoxy-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide (CID 121252242) is N-[(6-acetamido-2-pyridinyl)sulfonyl]-4-ethoxy-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide.
What is the SMILES notation for N-[(6-acetamido-2-pyridinyl)sulfonyl]-4-ethoxy-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide?
The canonical SMILES for N-[(6-acetamido-2-pyridinyl)sulfonyl]-4-ethoxy-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(NC(C)=O)n1.
What is the InChIKey of N-[(6-acetamido-2-pyridinyl)sulfonyl]-4-ethoxy-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide?
The InChIKey is INEZINSFTAFESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O5S/c1-7-38-25-11-8-10-24-23(25)17-33(16-22-19(3)14-18(2)15-20(22)4)29(24,6)28(35)32-39(36,37)27-13-9-12-26(31-27)30-21(5)34/h8-15H,7,16-17H2,1-6H3,(H,32,35)(H,30,31,34).
What are the key properties of N-[(6-acetamido-2-pyridinyl)sulfonyl]-4-ethoxy-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide?
N-[(6-acetamido-2-pyridinyl)sulfonyl]-4-ethoxy-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide has a molecular weight of 550.68 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-acetamido-2-pyridinyl)sulfonyl]-4-ethoxy-1-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3H-isoindole-1-carboxamide is sourced from PubChem (CID 121252242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).