4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide

C28H33FN6O4S — CID 172794277

IUPAC4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide
SMILESCOCCNc1cc(N(C)CCN(C)C)ccc1C(=O)Nn1ncc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C28H33FN6O4S/c1-33(2)13-14-34(3)22-8-10-25(26(18-22)30-12-15-39-4)28(36)32-35-27-11-9-24(16-20(27)19-31-35)40(37,38)23-7-5-6-21(29)17-23/h5-11,16-19,30H,12-15H2,1-4H3,(H,32,36)
InChIKeyPZGXJTSVKOKSAN-UHFFFAOYSA-N
MW568.68 g/mol
LogP3.45
Rot. Bonds12

About 4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide

4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide (PubChem CID 172794277) has the molecular formula C28H33FN6O4S and a molecular weight of 568.68 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide
PubChem CID172794277
Molecular FormulaC28H33FN6O4S
Molecular Weight568.68 g/mol
Exact Mass568.23
IUPAC Name4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide
SMILESCOCCNc1cc(N(C)CCN(C)C)ccc1C(=O)Nn1ncc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C28H33FN6O4S/c1-33(2)13-14-34(3)22-8-10-25(26(18-22)30-12-15-39-4)28(36)32-35-27-11-9-24(16-20(27)19-31-35)40(37,38)23-7-5-6-21(29)17-23/h5-11,16-19,30H,12-15H2,1-4H3,(H,32,36)
InChIKeyPZGXJTSVKOKSAN-UHFFFAOYSA-N
XLogP3.45
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.68
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide?
The IUPAC name of 4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide (CID 172794277) is 4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide?
The canonical SMILES for 4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide is COCCNc1cc(N(C)CCN(C)C)ccc1C(=O)Nn1ncc2cc(S(=O)(=O)c3cccc(F)c3)ccc21.
What is the InChIKey of 4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide?
The InChIKey is PZGXJTSVKOKSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O4S/c1-33(2)13-14-34(3)22-8-10-25(26(18-22)30-12-15-39-4)28(36)32-35-27-11-9-24(16-20(27)19-31-35)40(37,38)23-7-5-6-21(29)17-23/h5-11,16-19,30H,12-15H2,1-4H3,(H,32,36).
What are the key properties of 4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide?
4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide has a molecular weight of 568.68 g/mol, XLogP of 3.45, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide is sourced from PubChem (CID 172794277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).