3-[(11-cyclopentyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;3-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;5,9,11-trimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one

C99H95N29O15S5 — CID 159367260

About 3-[(11-cyclopentyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;3-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;5,9,11-trimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one

3-[(11-cyclopentyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;3-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;5,9,11-trimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 159367260) has the molecular formula C99H95N29O15S5 and a molecular weight of 2091.37 g/mol. Its IUPAC name is 3-[(11-cyclopentyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;3-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;5,9,11-trimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 3-[(11-cyclopentyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;3-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;5,9,11-trimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one
• PubChem CID: 159367260
• Molecular Formula: C99H95N29O15S5
• Molecular Weight: 2091.37 g/mol
• Exact Mass: 2089.62
• IUPAC Name: 3-[(11-cyclopentyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;3-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;5,9,11-trimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one
• SMILES: CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc21.CN1C(=O)c2ccccc2Nc2nc(Nc3ccc(NS(C)(=O)=O)cc3)ncc21.CN1C(=O)c2ccccc2Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21.CN1C(=O)c2ccccc2Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc21.Cc1ccc2c(c1)N(C)c1nc(Nc3ccc(S(C)(=O)=O)cc3)ncc1N(C)C2=O
• InChI: InChI=1S/C23H24N6O3S.C21H21N5O3S.C19H18N6O3S.2C18H16N6O3S/c1-28-20-14-25-23(26-15-7-6-10-17(13-15)33(24,31)32)27-21(20)29(16-8-2-3-9-16)19-12-5-4-11-18(19)22(28)30;1-13-5-10-16-17(11-13)25(2)19-18(26(3)20(16)27)12-22-21(24-19)23-14-6-8-15(9-7-14)30(4,28)29;1-25-16-11-20-19(21-12-7-9-13(10-8-12)24-29(2,27)28)23-17(16)22-15-6-4-3-5-14(15)18(25)26;1-24-15-10-20-18(21-11-5-4-6-12(9-11)28(19,26)27)23-16(15)22-14-8-3-2-7-13(14)17(24)25;1-24-15-10-20-18(21-11-6-8-12(9-7-11)28(19,26)27)23-16(15)22-14-5-3-2-4-13(14)17(24)25/h4-7,10-14,16H,2-3,8-9H2,1H3,(H2,24,31,32)(H,25,26,27);5-12H,1-4H3,(H,22,23,24);3-11,24H,1-2H3,(H2,20,21,22,23);2*2-10H,1H3,(H2,19,26,27)(H2,20,21,22,23)
• InChIKey: LJHCYPZHWPVPLL-UHFFFAOYSA-N
• XLogP: 14.16
• TPSA: 593.96 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 35
• Rotatable Bonds: 17
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2091.37
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 3-[(11-cyclopentyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;3-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;5,9,11-trimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one?

The IUPAC name of 3-[(11-cyclopentyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;3-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;5,9,11-trimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 159367260) is 3-[(11-cyclopentyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;3-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;5,9,11-trimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one.

What is the SMILES notation for 3-[(11-cyclopentyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;3-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;5,9,11-trimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one?

The canonical SMILES for 3-[(11-cyclopentyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;3-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;5,9,11-trimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one is CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc21.CN1C(=O)c2ccccc2Nc2nc(Nc3ccc(NS(C)(=O)=O)cc3)ncc21.CN1C(=O)c2ccccc2Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21.CN1C(=O)c2ccccc2Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc21.Cc1ccc2c(c1)N(C)c1nc(Nc3ccc(S(C)(=O)=O)cc3)ncc1N(C)C2=O.

What is the InChIKey of 3-[(11-cyclopentyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;3-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;5,9,11-trimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one?

The InChIKey is LJHCYPZHWPVPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S.C21H21N5O3S.C19H18N6O3S.2C18H16N6O3S/c1-28-20-14-25-23(26-15-7-6-10-17(13-15)33(24,31)32)27-21(20)29(16-8-2-3-9-16)19-12-5-4-11-18(19)22(28)30;1-13-5-10-16-17(11-13)25(2)19-18(26(3)20(16)27)12-22-21(24-19)23-14-6-8-15(9-7-14)30(4,28)29;1-25-16-11-20-19(21-12-7-9-13(10-8-12)24-29(2,27)28)23-17(16)22-15-6-4-3-5-14(15)18(25)26;1-24-15-10-20-18(21-11-5-4-6-12(9-11)28(19,26)27)23-16(15)22-14-8-3-2-7-13(14)17(24)25;1-24-15-10-20-18(21-11-6-8-12(9-7-11)28(19,26)27)23-16(15)22-14-5-3-2-4-13(14)17(24)25/h4-7,10-14,16H,2-3,8-9H2,1H3,(H2,24,31,32)(H,25,26,27);5-12H,1-4H3,(H,22,23,24);3-11,24H,1-2H3,(H2,20,21,22,23);2*2-10H,1H3,(H2,19,26,27)(H2,20,21,22,23).

What are the key properties of 3-[(11-cyclopentyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;3-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;5,9,11-trimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one?

3-[(11-cyclopentyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;3-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;5,9,11-trimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 2091.37 g/mol, XLogP of 14.16, 17 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(11-cyclopentyl-5-methyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;3-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;4-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;N-[4-[(5-methyl-6-oxo-11H-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide;5,9,11-trimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 159367260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).