5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-2-methoxy-N-(1-phenylethyl)pyridine-3-sulfonamide;formic acid

C32H34N6O6S — CID 71116570

IUPAC5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-2-methoxy-N-(1-phenylethyl)pyridine-3-sulfonamide;formic acid
SMILESCOc1ncc(-c2ccc3nc(N)n(-c4ccc(N5CCOCC5)cc4)c3c2)cc1S(=O)(=O)NC(C)c1ccccc1.O=CO
InChIInChI=1S/C31H32N6O4S.CH2O2/c1-21(22-6-4-3-5-7-22)35-42(38,39)29-19-24(20-33-30(29)40-2)23-8-13-27-28(18-23)37(31(32)34-27)26-11-9-25(10-12-26)36-14-16-41-17-15-36;2-1-3/h3-13,18-21,35H,14-17H2,1-2H3,(H2,32,34);1H,(H,2,3)
InChIKeyXQYDKXVRGSRQAP-UHFFFAOYSA-N
MW630.73 g/mol
LogP4.26
Rot. Bonds8

About 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-2-methoxy-N-(1-phenylethyl)pyridine-3-sulfonamide;formic acid

5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-2-methoxy-N-(1-phenylethyl)pyridine-3-sulfonamide;formic acid (PubChem CID 71116570) has the molecular formula C32H34N6O6S and a molecular weight of 630.73 g/mol. Its IUPAC name is 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-2-methoxy-N-(1-phenylethyl)pyridine-3-sulfonamide;formic acid.

Molecular Properties

Compound Name5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-2-methoxy-N-(1-phenylethyl)pyridine-3-sulfonamide;formic acid
PubChem CID71116570
Molecular FormulaC32H34N6O6S
Molecular Weight630.73 g/mol
Exact Mass630.23
IUPAC Name5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-2-methoxy-N-(1-phenylethyl)pyridine-3-sulfonamide;formic acid
SMILESCOc1ncc(-c2ccc3nc(N)n(-c4ccc(N5CCOCC5)cc4)c3c2)cc1S(=O)(=O)NC(C)c1ccccc1.O=CO
InChIInChI=1S/C31H32N6O4S.CH2O2/c1-21(22-6-4-3-5-7-22)35-42(38,39)29-19-24(20-33-30(29)40-2)23-8-13-27-28(18-23)37(31(32)34-27)26-11-9-25(10-12-26)36-14-16-41-17-15-36;2-1-3/h3-13,18-21,35H,14-17H2,1-2H3,(H2,32,34);1H,(H,2,3)
InChIKeyXQYDKXVRGSRQAP-UHFFFAOYSA-N
XLogP4.26
TPSA161.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.73
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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]-2-methoxy-N-(1-phenylethyl)pyridine-3-sulfonamide;formic acid?
The IUPAC name of 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-2-methoxy-N-(1-phenylethyl)pyridine-3-sulfonamide;formic acid (CID 71116570) is 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-2-methoxy-N-(1-phenylethyl)pyridine-3-sulfonamide;formic acid.
What is the SMILES notation for 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-2-methoxy-N-(1-phenylethyl)pyridine-3-sulfonamide;formic acid?
The canonical SMILES for 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-2-methoxy-N-(1-phenylethyl)pyridine-3-sulfonamide;formic acid is COc1ncc(-c2ccc3nc(N)n(-c4ccc(N5CCOCC5)cc4)c3c2)cc1S(=O)(=O)NC(C)c1ccccc1.O=CO.
What is the InChIKey of 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-2-methoxy-N-(1-phenylethyl)pyridine-3-sulfonamide;formic acid?
The InChIKey is XQYDKXVRGSRQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O4S.CH2O2/c1-21(22-6-4-3-5-7-22)35-42(38,39)29-19-24(20-33-30(29)40-2)23-8-13-27-28(18-23)37(31(32)34-27)26-11-9-25(10-12-26)36-14-16-41-17-15-36;2-1-3/h3-13,18-21,35H,14-17H2,1-2H3,(H2,32,34);1H,(H,2,3).
What are the key properties of 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-2-methoxy-N-(1-phenylethyl)pyridine-3-sulfonamide;formic acid?
5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-2-methoxy-N-(1-phenylethyl)pyridine-3-sulfonamide;formic acid has a molecular weight of 630.73 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-2-methoxy-N-(1-phenylethyl)pyridine-3-sulfonamide;formic acid is sourced from PubChem (CID 71116570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).