2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C26H37N3O6S — CID 132730868

IUPAC2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)C(C)C(=O)NCC(C)C)S(C)(=O)=O)cc1OC
InChIInChI=1S/C26H37N3O6S/c1-18(2)15-27-26(31)20(4)28(16-21-10-8-9-19(3)13-21)25(30)17-29(36(7,32)33)22-11-12-23(34-5)24(14-22)35-6/h8-14,18,20H,15-17H2,1-7H3,(H,27,31)
InChIKeyJHFDINCRAINUIP-UHFFFAOYSA-N
MW519.66 g/mol
LogP2.97
Rot. Bonds12

About 2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132730868) has the molecular formula C26H37N3O6S and a molecular weight of 519.66 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID132730868
Molecular FormulaC26H37N3O6S
Molecular Weight519.66 g/mol
Exact Mass519.24
IUPAC Name2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)C(C)C(=O)NCC(C)C)S(C)(=O)=O)cc1OC
InChIInChI=1S/C26H37N3O6S/c1-18(2)15-27-26(31)20(4)28(16-21-10-8-9-19(3)13-21)25(30)17-29(36(7,32)33)22-11-12-23(34-5)24(14-22)35-6/h8-14,18,20H,15-17H2,1-7H3,(H,27,31)
InChIKeyJHFDINCRAINUIP-UHFFFAOYSA-N
XLogP2.97
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.66
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132730933
2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132727017
2-[(3-bromophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211375
(2R)-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125084007
2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132723259
2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132730848
(2R)-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125073214
(2R)-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125079760
2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132724333
2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132679420
(2S)-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100518976
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132690795

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 132730868) is 2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)C(C)C(=O)NCC(C)C)S(C)(=O)=O)cc1OC.
What is the InChIKey of 2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is JHFDINCRAINUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O6S/c1-18(2)15-27-26(31)20(4)28(16-21-10-8-9-19(3)13-21)25(30)17-29(36(7,32)33)22-11-12-23(34-5)24(14-22)35-6/h8-14,18,20H,15-17H2,1-7H3,(H,27,31).
What are the key properties of 2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 519.66 g/mol, XLogP of 2.97, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 132730868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).