12-oxo-N-[(4-sulfamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

C21H22N4O4S — CID 2096349

IUPAC12-oxo-N-[(4-sulfamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1
InChIInChI=1S/C21H22N4O4S/c22-30(28,29)16-8-5-14(6-9-16)13-23-20(26)15-7-10-17-18(12-15)24-19-4-2-1-3-11-25(19)21(17)27/h5-10,12H,1-4,11,13H2,(H,23,26)(H2,22,28,29)
InChIKeyOGFNWZLTLVDUNM-UHFFFAOYSA-N
MW426.50 g/mol
LogP1.70
Rot. Bonds4

About 12-oxo-N-[(4-sulfamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

12-oxo-N-[(4-sulfamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 2096349) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 12-oxo-N-[(4-sulfamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound Name12-oxo-N-[(4-sulfamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
PubChem CID2096349
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name12-oxo-N-[(4-sulfamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1
InChIInChI=1S/C21H22N4O4S/c22-30(28,29)16-8-5-14(6-9-16)13-23-20(26)15-7-10-17-18(12-15)24-19-4-2-1-3-11-25(19)21(17)27/h5-10,12H,1-4,11,13H2,(H,23,26)(H2,22,28,29)
InChIKeyOGFNWZLTLVDUNM-UHFFFAOYSA-N
XLogP1.70
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-oxo-N-[(4-sulfamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of 12-oxo-N-[(4-sulfamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (CID 2096349) is 12-oxo-N-[(4-sulfamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for 12-oxo-N-[(4-sulfamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for 12-oxo-N-[(4-sulfamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is NS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1.
What is the InChIKey of 12-oxo-N-[(4-sulfamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is OGFNWZLTLVDUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c22-30(28,29)16-8-5-14(6-9-16)13-23-20(26)15-7-10-17-18(12-15)24-19-4-2-1-3-11-25(19)21(17)27/h5-10,12H,1-4,11,13H2,(H,23,26)(H2,22,28,29).
What are the key properties of 12-oxo-N-[(4-sulfamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
12-oxo-N-[(4-sulfamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxo-N-[(4-sulfamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 2096349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).