2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(3-imidazol-1-ylpropyl)acetamide

C23H28N4O5S — CID 3429734

IUPAC2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(3-imidazol-1-ylpropyl)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCCCn3ccnc3)cc2)cc1
InChIInChI=1S/C23H28N4O5S/c1-3-31-20-9-11-22(12-10-20)33(29,30)26(2)19-5-7-21(8-6-19)32-17-23(28)25-13-4-15-27-16-14-24-18-27/h5-12,14,16,18H,3-4,13,15,17H2,1-2H3,(H,25,28)
InChIKeyPANMMFAEMPSHEF-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.69
Rot. Bonds12

About 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(3-imidazol-1-ylpropyl)acetamide

2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(3-imidazol-1-ylpropyl)acetamide (PubChem CID 3429734) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(3-imidazol-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(3-imidazol-1-ylpropyl)acetamide
PubChem CID3429734
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Name2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(3-imidazol-1-ylpropyl)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCCCn3ccnc3)cc2)cc1
InChIInChI=1S/C23H28N4O5S/c1-3-31-20-9-11-22(12-10-20)33(29,30)26(2)19-5-7-21(8-6-19)32-17-23(28)25-13-4-15-27-16-14-24-18-27/h5-12,14,16,18H,3-4,13,15,17H2,1-2H3,(H,25,28)
InChIKeyPANMMFAEMPSHEF-UHFFFAOYSA-N
XLogP2.69
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(3-imidazol-1-ylpropyl)acetamide?
The IUPAC name of 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(3-imidazol-1-ylpropyl)acetamide (CID 3429734) is 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(3-imidazol-1-ylpropyl)acetamide.
What is the SMILES notation for 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(3-imidazol-1-ylpropyl)acetamide?
The canonical SMILES for 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(3-imidazol-1-ylpropyl)acetamide is CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCCCn3ccnc3)cc2)cc1.
What is the InChIKey of 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(3-imidazol-1-ylpropyl)acetamide?
The InChIKey is PANMMFAEMPSHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-3-31-20-9-11-22(12-10-20)33(29,30)26(2)19-5-7-21(8-6-19)32-17-23(28)25-13-4-15-27-16-14-24-18-27/h5-12,14,16,18H,3-4,13,15,17H2,1-2H3,(H,25,28).
What are the key properties of 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(3-imidazol-1-ylpropyl)acetamide?
2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(3-imidazol-1-ylpropyl)acetamide has a molecular weight of 472.57 g/mol, XLogP of 2.69, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(3-imidazol-1-ylpropyl)acetamide is sourced from PubChem (CID 3429734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).