sodium acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide

C21H19N6NaO4S — CID 164942192

IUPACsodium acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide
SMILESCC(=O)[N-]S(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)cc1.[Na+]
InChIInChI=1S/C21H20N6O4S.Na/c1-13(28)25-32(30,31)15-10-8-14(9-11-15)23-21-22-12-18-19(24-21)26(2)17-7-5-4-6-16(17)20(29)27(18)3;/h4-12H,1-3H3,(H2,22,23,24,25,28);/q;+1/p-1
InChIKeyHOAIXMNQFMZAFD-UHFFFAOYSA-M
MW474.48 g/mol
LogP0.19
Rot. Bonds4

About sodium acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide

sodium acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide (PubChem CID 164942192) has the molecular formula C21H19N6NaO4S and a molecular weight of 474.48 g/mol. Its IUPAC name is sodium acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide.

Molecular Properties

Compound Namesodium acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide
PubChem CID164942192
Molecular FormulaC21H19N6NaO4S
Molecular Weight474.48 g/mol
Exact Mass474.11
IUPAC Namesodium acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide
SMILESCC(=O)[N-]S(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)cc1.[Na+]
InChIInChI=1S/C21H20N6O4S.Na/c1-13(28)25-32(30,31)15-10-8-14(9-11-15)23-21-22-12-18-19(24-21)26(2)17-7-5-4-6-16(17)20(29)27(18)3;/h4-12H,1-3H3,(H2,22,23,24,25,28);/q;+1/p-1
InChIKeyHOAIXMNQFMZAFD-UHFFFAOYSA-M
XLogP0.19
TPSA126.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze sodium acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide with MolForge

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Related Compounds

sodium [4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide
CID 164942185
4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide
CID 129162811
2-(4-acetyl-2-hydroxyanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 153337342
5,11-dimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 118684131
3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
CID 137396986
5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 158410845
5,11-dimethyl-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 118684153
3-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxyanilino]-3-oxopropanoic acid
CID 170453266
5,11-dimethyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 57340661
5,8,11-trimethyl-2-(4-methylsulfanylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 145360460
5,11-dimethyl-3-(3-morpholin-4-ylanilino)pyrimido[5,4-b][1,4]benzodiazepin-6-one
CID 86268637
3-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(11-ethyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
CID 158921559

Frequently Asked Questions

What is the IUPAC name of sodium acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide?
The IUPAC name of sodium acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide (CID 164942192) is sodium acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide.
What is the SMILES notation for sodium acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide?
The canonical SMILES for sodium acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide is CC(=O)[N-]S(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)cc1.[Na+].
What is the InChIKey of sodium acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide?
The InChIKey is HOAIXMNQFMZAFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20N6O4S.Na/c1-13(28)25-32(30,31)15-10-8-14(9-11-15)23-21-22-12-18-19(24-21)26(2)17-7-5-4-6-16(17)20(29)27(18)3;/h4-12H,1-3H3,(H2,22,23,24,25,28);/q;+1/p-1.
What are the key properties of sodium acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide?
sodium acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide has a molecular weight of 474.48 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide is sourced from PubChem (CID 164942192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).