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

C22H21N6NaO4S — CID 164942185

IUPACsodium [4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide
SMILESCCC(=O)[N-]S(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)cc1.[Na+]
InChIInChI=1S/C22H22N6O4S.Na/c1-4-19(29)26-33(31,32)15-11-9-14(10-12-15)24-22-23-13-18-20(25-22)27(2)17-8-6-5-7-16(17)21(30)28(18)3;/h5-13H,4H2,1-3H3,(H2,23,24,25,26,29);/q;+1/p-1
InChIKeyZQILGYGCZJQVSX-UHFFFAOYSA-M
MW488.51 g/mol
LogP0.58
Rot. Bonds5

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

sodium [4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide (PubChem CID 164942185) has the molecular formula C22H21N6NaO4S and a molecular weight of 488.51 g/mol. Its IUPAC name is sodium [4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide.

Molecular Properties

Compound Namesodium [4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide
PubChem CID164942185
Molecular FormulaC22H21N6NaO4S
Molecular Weight488.51 g/mol
Exact Mass488.12
IUPAC Namesodium [4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide
SMILESCCC(=O)[N-]S(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)cc1.[Na+]
InChIInChI=1S/C22H22N6O4S.Na/c1-4-19(29)26-33(31,32)15-11-9-14(10-12-15)24-22-23-13-18-20(25-22)27(2)17-8-6-5-7-16(17)21(30)28(18)3;/h5-13H,4H2,1-3H3,(H2,23,24,25,26,29);/q;+1/p-1
InChIKeyZQILGYGCZJQVSX-UHFFFAOYSA-M
XLogP0.58
TPSA126.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium [4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide?
The IUPAC name of sodium [4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide (CID 164942185) is sodium [4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide.
What is the SMILES notation for sodium [4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide?
The canonical SMILES for sodium [4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide is CCC(=O)[N-]S(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)cc1.[Na+].
What is the InChIKey of sodium [4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide?
The InChIKey is ZQILGYGCZJQVSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22N6O4S.Na/c1-4-19(29)26-33(31,32)15-11-9-14(10-12-15)24-22-23-13-18-20(25-22)27(2)17-8-6-5-7-16(17)21(30)28(18)3;/h5-13H,4H2,1-3H3,(H2,23,24,25,26,29);/q;+1/p-1.
What are the key properties of sodium [4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide?
sodium [4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide has a molecular weight of 488.51 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide is sourced from PubChem (CID 164942185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).