3-[(3,5-dichloro-4-hydroxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide

C22H26Cl2N4O4S — CID 69423057

About 3-[(3,5-dichloro-4-hydroxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide

3-[(3,5-dichloro-4-hydroxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide (PubChem CID 69423057) has the molecular formula C22H26Cl2N4O4S and a molecular weight of 513.45 g/mol. Its IUPAC name is 3-[(3,5-dichloro-4-hydroxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[(3,5-dichloro-4-hydroxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide
• PubChem CID: 69423057
• Molecular Formula: C22H26Cl2N4O4S
• Molecular Weight: 513.45 g/mol
• Exact Mass: 512.11
• IUPAC Name: 3-[(3,5-dichloro-4-hydroxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide
• SMILES: CN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCNCS(=O)(=O)c1cc(Cl)c(O)c(Cl)c1
• InChI: InChI=1S/C22H26Cl2N4O4S/c1-28(11-7-15-2-4-16(5-3-15)22-26-9-10-27-22)20(29)6-8-25-14-33(31,32)17-12-18(23)21(30)19(24)13-17/h2-5,12-13,25,30H,6-11,14H2,1H3,(H,26,27)
• InChIKey: IZPJDXJFCJZIFQ-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 111.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.45
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichloro-4-hydroxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide?

The IUPAC name of 3-[(3,5-dichloro-4-hydroxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide (CID 69423057) is 3-[(3,5-dichloro-4-hydroxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide.

What is the SMILES notation for 3-[(3,5-dichloro-4-hydroxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide?

The canonical SMILES for 3-[(3,5-dichloro-4-hydroxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide is CN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCNCS(=O)(=O)c1cc(Cl)c(O)c(Cl)c1.

What is the InChIKey of 3-[(3,5-dichloro-4-hydroxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide?

The InChIKey is IZPJDXJFCJZIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N4O4S/c1-28(11-7-15-2-4-16(5-3-15)22-26-9-10-27-22)20(29)6-8-25-14-33(31,32)17-12-18(23)21(30)19(24)13-17/h2-5,12-13,25,30H,6-11,14H2,1H3,(H,26,27).

What are the key properties of 3-[(3,5-dichloro-4-hydroxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide?

3-[(3,5-dichloro-4-hydroxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide has a molecular weight of 513.45 g/mol, XLogP of 2.46, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,5-dichloro-4-hydroxyphenyl)sulfonylmethylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide is sourced from PubChem (CID 69423057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).