2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide

C21H27N3O6S — CID 5078319

IUPAC2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
SMILESCOc1ccc(NC(C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OC
InChIInChI=1S/C21H27N3O6S/c1-15(22-17-7-8-19(28-2)20(14-17)29-3)21(25)23-16-5-4-6-18(13-16)31(26,27)24-9-11-30-12-10-24/h4-8,13-15,22H,9-12H2,1-3H3,(H,23,25)
InChIKeyFCCJVYFZBSSILV-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.16
Rot. Bonds8

About 2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide

2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide (PubChem CID 5078319) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
PubChem CID5078319
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC Name2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
SMILESCOc1ccc(NC(C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OC
InChIInChI=1S/C21H27N3O6S/c1-15(22-17-7-8-19(28-2)20(14-17)29-3)21(25)23-16-5-4-6-18(13-16)31(26,27)24-9-11-30-12-10-24/h4-8,13-15,22H,9-12H2,1-3H3,(H,23,25)
InChIKeyFCCJVYFZBSSILV-UHFFFAOYSA-N
XLogP2.16
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide?
The IUPAC name of 2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide (CID 5078319) is 2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide.
What is the SMILES notation for 2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide?
The canonical SMILES for 2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide is COc1ccc(NC(C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide?
The InChIKey is FCCJVYFZBSSILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-15(22-17-7-8-19(28-2)20(14-17)29-3)21(25)23-16-5-4-6-18(13-16)31(26,27)24-9-11-30-12-10-24/h4-8,13-15,22H,9-12H2,1-3H3,(H,23,25).
What are the key properties of 2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide?
2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide has a molecular weight of 449.53 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 5078319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).