5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-cyclopentyl-2-methoxypyridine-3-sulfonamide

C28H32N6O4S — CID 71131421

IUPAC5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-cyclopentyl-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(-c2ccc3nc(N)n(-c4ccc(N5CCOCC5)cc4)c3c2)cc1S(=O)(=O)NC1CCCC1
InChIInChI=1S/C28H32N6O4S/c1-37-27-26(39(35,36)32-21-4-2-3-5-21)17-20(18-30-27)19-6-11-24-25(16-19)34(28(29)31-24)23-9-7-22(8-10-23)33-12-14-38-15-13-33/h6-11,16-18,21,32H,2-5,12-15H2,1H3,(H2,29,31)
InChIKeyRXUOOAZIBDPWHW-UHFFFAOYSA-N
MW548.67 g/mol
LogP3.74
Rot. Bonds7

About 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-cyclopentyl-2-methoxypyridine-3-sulfonamide

5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-cyclopentyl-2-methoxypyridine-3-sulfonamide (PubChem CID 71131421) has the molecular formula C28H32N6O4S and a molecular weight of 548.67 g/mol. Its IUPAC name is 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-cyclopentyl-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-cyclopentyl-2-methoxypyridine-3-sulfonamide
PubChem CID71131421
Molecular FormulaC28H32N6O4S
Molecular Weight548.67 g/mol
Exact Mass548.22
IUPAC Name5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-cyclopentyl-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(-c2ccc3nc(N)n(-c4ccc(N5CCOCC5)cc4)c3c2)cc1S(=O)(=O)NC1CCCC1
InChIInChI=1S/C28H32N6O4S/c1-37-27-26(39(35,36)32-21-4-2-3-5-21)17-20(18-30-27)19-6-11-24-25(16-19)34(28(29)31-24)23-9-7-22(8-10-23)33-12-14-38-15-13-33/h6-11,16-18,21,32H,2-5,12-15H2,1H3,(H2,29,31)
InChIKeyRXUOOAZIBDPWHW-UHFFFAOYSA-N
XLogP3.74
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-cyclopentyl-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-cyclopentyl-2-methoxypyridine-3-sulfonamide (CID 71131421) is 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-cyclopentyl-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-cyclopentyl-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-cyclopentyl-2-methoxypyridine-3-sulfonamide is COc1ncc(-c2ccc3nc(N)n(-c4ccc(N5CCOCC5)cc4)c3c2)cc1S(=O)(=O)NC1CCCC1.
What is the InChIKey of 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-cyclopentyl-2-methoxypyridine-3-sulfonamide?
The InChIKey is RXUOOAZIBDPWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4S/c1-37-27-26(39(35,36)32-21-4-2-3-5-21)17-20(18-30-27)19-6-11-24-25(16-19)34(28(29)31-24)23-9-7-22(8-10-23)33-12-14-38-15-13-33/h6-11,16-18,21,32H,2-5,12-15H2,1H3,(H2,29,31).
What are the key properties of 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-cyclopentyl-2-methoxypyridine-3-sulfonamide?
5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-cyclopentyl-2-methoxypyridine-3-sulfonamide has a molecular weight of 548.67 g/mol, XLogP of 3.74, 7 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-cyclopentyl-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 71131421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).