N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-[(4-chlorophenyl)sulfamoyl]benzamide

C26H18BrClN4O3S — CID 2312401

IUPACN-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-[(4-chlorophenyl)sulfamoyl]benzamide
SMILESO=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C26H18BrClN4O3S/c27-19-8-13-24-29-25(23-7-2-1-4-18(23)15-32(24)16-19)30-26(33)17-5-3-6-22(14-17)36(34,35)31-21-11-9-20(28)10-12-21/h1-14,16,31H,15H2/b30-25-
InChIKeyGZKVYXPAIDEELP-JVCXMKTPSA-N
MW581.88 g/mol
LogP5.75
Rot. Bonds4

About N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-[(4-chlorophenyl)sulfamoyl]benzamide

N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-[(4-chlorophenyl)sulfamoyl]benzamide (PubChem CID 2312401) has the molecular formula C26H18BrClN4O3S and a molecular weight of 581.88 g/mol. Its IUPAC name is N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-[(4-chlorophenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-[(4-chlorophenyl)sulfamoyl]benzamide
PubChem CID2312401
Molecular FormulaC26H18BrClN4O3S
Molecular Weight581.88 g/mol
Exact Mass580.00
IUPAC NameN-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-[(4-chlorophenyl)sulfamoyl]benzamide
SMILESO=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C26H18BrClN4O3S/c27-19-8-13-24-29-25(23-7-2-1-4-18(23)15-32(24)16-19)30-26(33)17-5-3-6-22(14-17)36(34,35)31-21-11-9-20(28)10-12-21/h1-14,16,31H,15H2/b30-25-
InChIKeyGZKVYXPAIDEELP-JVCXMKTPSA-N
XLogP5.75
TPSA91.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.88
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-[(4-chlorophenyl)sulfamoyl]benzamide?
The IUPAC name of N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-[(4-chlorophenyl)sulfamoyl]benzamide (CID 2312401) is N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-[(4-chlorophenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-[(4-chlorophenyl)sulfamoyl]benzamide?
The canonical SMILES for N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-[(4-chlorophenyl)sulfamoyl]benzamide is O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1.
What is the InChIKey of N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-[(4-chlorophenyl)sulfamoyl]benzamide?
The InChIKey is GZKVYXPAIDEELP-JVCXMKTPSA-N. The full InChI is InChI=1S/C26H18BrClN4O3S/c27-19-8-13-24-29-25(23-7-2-1-4-18(23)15-32(24)16-19)30-26(33)17-5-3-6-22(14-17)36(34,35)31-21-11-9-20(28)10-12-21/h1-14,16,31H,15H2/b30-25-.
What are the key properties of N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-[(4-chlorophenyl)sulfamoyl]benzamide?
N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-[(4-chlorophenyl)sulfamoyl]benzamide has a molecular weight of 581.88 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-3-[(4-chlorophenyl)sulfamoyl]benzamide is sourced from PubChem (CID 2312401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).