4-(2-methoxyethylsulfamoyl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide

C22H26N4O4S — CID 37311482

IUPAC4-(2-methoxyethylsulfamoyl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
SMILESCOCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)nc2n3CCCCC2)cc1
InChIInChI=1S/C22H26N4O4S/c1-30-14-12-23-31(28,29)18-9-6-16(7-10-18)22(27)24-17-8-11-20-19(15-17)25-21-5-3-2-4-13-26(20)21/h6-11,15,23H,2-5,12-14H2,1H3,(H,24,27)
InChIKeyCWJHTLODTPXIFP-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.94
Rot. Bonds7

About 4-(2-methoxyethylsulfamoyl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide

4-(2-methoxyethylsulfamoyl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide (PubChem CID 37311482) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-(2-methoxyethylsulfamoyl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide.

Molecular Properties

Compound Name4-(2-methoxyethylsulfamoyl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
PubChem CID37311482
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name4-(2-methoxyethylsulfamoyl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
SMILESCOCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)nc2n3CCCCC2)cc1
InChIInChI=1S/C22H26N4O4S/c1-30-14-12-23-31(28,29)18-9-6-16(7-10-18)22(27)24-17-8-11-20-19(15-17)25-21-5-3-2-4-13-26(20)21/h6-11,15,23H,2-5,12-14H2,1H3,(H,24,27)
InChIKeyCWJHTLODTPXIFP-UHFFFAOYSA-N
XLogP2.94
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-pyrrolidin-1-ylsulfonyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
CID 16552567
4-(2-methoxyethylsulfamoyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
CID 24599690
N-(3-chloro-4-methylphenyl)-4-(2-methoxyethylsulfamoyl)benzamide
CID 17485467
2-methylsulfonyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
CID 18083676
2-methylsulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 17434505
5-amino-2-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
CID 120639719
2-(methylamino)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide;hydrochloride
CID 120703565
N-(3-fluoro-4-methylphenyl)-4-(2-methoxyethylsulfamoyl)benzamide
CID 17455377
N-(4-ethylsulfonylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 16604133
2-bromo-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
CID 40704476
4-(2-methoxyethylsulfamoyl)-N-(3-methylphenyl)benzamide
CID 35437620
4-methoxy-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)benzamide
CID 46261345

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylsulfamoyl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide?
The IUPAC name of 4-(2-methoxyethylsulfamoyl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide (CID 37311482) is 4-(2-methoxyethylsulfamoyl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide.
What is the SMILES notation for 4-(2-methoxyethylsulfamoyl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide?
The canonical SMILES for 4-(2-methoxyethylsulfamoyl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide is COCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)nc2n3CCCCC2)cc1.
What is the InChIKey of 4-(2-methoxyethylsulfamoyl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide?
The InChIKey is CWJHTLODTPXIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-30-14-12-23-31(28,29)18-9-6-16(7-10-18)22(27)24-17-8-11-20-19(15-17)25-21-5-3-2-4-13-26(20)21/h6-11,15,23H,2-5,12-14H2,1H3,(H,24,27).
What are the key properties of 4-(2-methoxyethylsulfamoyl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide?
4-(2-methoxyethylsulfamoyl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide has a molecular weight of 442.54 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylsulfamoyl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide is sourced from PubChem (CID 37311482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).