N-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide

C20H20N6O3S — CID 118687444

IUPACN-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide
SMILESCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(NS(C)(=O)=O)cc3)ncc21
InChIInChI=1S/C20H20N6O3S/c1-25-16-7-5-4-6-15(16)19(27)26(2)17-12-21-20(23-18(17)25)22-13-8-10-14(11-9-13)24-30(3,28)29/h4-12,24H,1-3H3,(H,21,22,23)
InChIKeyCAIZEMRPVOVGGT-UHFFFAOYSA-N
MW424.49 g/mol
LogP2.95
Rot. Bonds4

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

N-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide (PubChem CID 118687444) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is N-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide
PubChem CID118687444
Molecular FormulaC20H20N6O3S
Molecular Weight424.49 g/mol
Exact Mass424.13
IUPAC NameN-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide
SMILESCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(NS(C)(=O)=O)cc3)ncc21
InChIInChI=1S/C20H20N6O3S/c1-25-16-7-5-4-6-15(16)19(27)26(2)17-12-21-20(23-18(17)25)22-13-8-10-14(11-9-13)24-30(3,28)29/h4-12,24H,1-3H3,(H,21,22,23)
InChIKeyCAIZEMRPVOVGGT-UHFFFAOYSA-N
XLogP2.95
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide (CID 118687444) is N-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide is CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(NS(C)(=O)=O)cc3)ncc21.
What is the InChIKey of N-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide?
The InChIKey is CAIZEMRPVOVGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S/c1-25-16-7-5-4-6-15(16)19(27)26(2)17-12-21-20(23-18(17)25)22-13-8-10-14(11-9-13)24-30(3,28)29/h4-12,24H,1-3H3,(H,21,22,23).
What are the key properties of N-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide?
N-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide has a molecular weight of 424.49 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide is sourced from PubChem (CID 118687444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).