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2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide

C25H35N3O7S — CID 132683021

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C25H35N3O7S/c1-7-13-26-25(30)18(2)27(16-19-9-8-10-20(14-19)33-3)24(29)17-28(36(6,31)32)22-15-21(34-4)11-12-23(22)35-5/h8-12,14-15,18H,7,13,16-17H2,1-6H3,(H,26,30)
InChIKeyKGGCEIFVHPSTFN-UHFFFAOYSA-N
MW521.64 g/mol
LogP2.42
Rot. Bonds13

About 2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide

2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide (PubChem CID 132683021) has the molecular formula C25H35N3O7S and a molecular weight of 521.64 g/mol. Its IUPAC name is 2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
PubChem CID132683021
Molecular FormulaC25H35N3O7S
Molecular Weight521.64 g/mol
Exact Mass521.22
IUPAC Name2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C25H35N3O7S/c1-7-13-26-25(30)18(2)27(16-19-9-8-10-20(14-19)33-3)24(29)17-28(36(6,31)32)22-15-21(34-4)11-12-23(22)35-5/h8-12,14-15,18H,7,13,16-17H2,1-6H3,(H,26,30)
InChIKeyKGGCEIFVHPSTFN-UHFFFAOYSA-N
XLogP2.42
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide (CID 132683021) is 2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is KGGCEIFVHPSTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O7S/c1-7-13-26-25(30)18(2)27(16-19-9-8-10-20(14-19)33-3)24(29)17-28(36(6,31)32)22-15-21(34-4)11-12-23(22)35-5/h8-12,14-15,18H,7,13,16-17H2,1-6H3,(H,26,30).
What are the key properties of 2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide?
2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 521.64 g/mol, XLogP of 2.42, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132683021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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