About 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-(cyclopropylmethyl)-2-methoxypyridine-3-sulfonamide
5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-(cyclopropylmethyl)-2-methoxypyridine-3-sulfonamide (PubChem CID 123396438) has the molecular formula C27H30N6O4S
and a molecular weight of 534.64 g/mol. Its IUPAC name is 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-(cyclopropylmethyl)-2-methoxypyridine-3-sulfonamide.
Molecular Properties
| Compound Name | 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-(cyclopropylmethyl)-2-methoxypyridine-3-sulfonamide |
|---|
| PubChem CID | 123396438 |
|---|
| Molecular Formula | C27H30N6O4S |
|---|
| Molecular Weight | 534.64 g/mol |
|---|
| Exact Mass | 534.20 |
|---|
| IUPAC Name | 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-(cyclopropylmethyl)-2-methoxypyridine-3-sulfonamide |
|---|
| SMILES | COc1ncc(-c2ccc3nc(N)n(-c4ccc(N5CCOCC5)cc4)c3c2)cc1S(=O)(=O)NCC1CC1 |
|---|
| InChI | InChI=1S/C27H30N6O4S/c1-36-26-25(38(34,35)30-16-18-2-3-18)15-20(17-29-26)19-4-9-23-24(14-19)33(27(28)31-23)22-7-5-21(6-8-22)32-10-12-37-13-11-32/h4-9,14-15,17-18,30H,2-3,10-13,16H2,1H3,(H2,28,31) |
|---|
| InChIKey | WMJSJWFLEJZLGK-UHFFFAOYSA-N |
|---|
| XLogP | 3.20 |
|---|
| TPSA | 124.60 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 534.64 |
| LogP ≤ 5 | 3.20 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
|---|
Analyze 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-(cyclopropylmethyl)-2-methoxypyridine-3-sulfonamide 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 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-(cyclopropylmethyl)-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-(cyclopropylmethyl)-2-methoxypyridine-3-sulfonamide (CID 123396438) is 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-(cyclopropylmethyl)-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-(cyclopropylmethyl)-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-(cyclopropylmethyl)-2-methoxypyridine-3-sulfonamide is COc1ncc(-c2ccc3nc(N)n(-c4ccc(N5CCOCC5)cc4)c3c2)cc1S(=O)(=O)NCC1CC1.
What is the InChIKey of 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-(cyclopropylmethyl)-2-methoxypyridine-3-sulfonamide?
The InChIKey is WMJSJWFLEJZLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4S/c1-36-26-25(38(34,35)30-16-18-2-3-18)15-20(17-29-26)19-4-9-23-24(14-19)33(27(28)31-23)22-7-5-21(6-8-22)32-10-12-37-13-11-32/h4-9,14-15,17-18,30H,2-3,10-13,16H2,1H3,(H2,28,31).
What are the key properties of 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-(cyclopropylmethyl)-2-methoxypyridine-3-sulfonamide?
5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-(cyclopropylmethyl)-2-methoxypyridine-3-sulfonamide has a molecular weight of 534.64 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-(cyclopropylmethyl)-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 123396438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).