3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide

C21H22N6O3S — CID 137396986

IUPAC3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
SMILESCC(C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3cccc(S(N)(=O)=O)c3)nc21
InChIInChI=1S/C21H22N6O3S/c1-13(2)27-17-10-5-4-9-16(17)20(28)26(3)18-12-23-21(25-19(18)27)24-14-7-6-8-15(11-14)31(22,29)30/h4-13H,1-3H3,(H2,22,29,30)(H,23,24,25)
InChIKeyWVOZEIVVSZNMTB-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.00
Rot. Bonds4

About 3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide

3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide (PubChem CID 137396986) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
PubChem CID137396986
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
SMILESCC(C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3cccc(S(N)(=O)=O)c3)nc21
InChIInChI=1S/C21H22N6O3S/c1-13(2)27-17-10-5-4-9-16(17)20(28)26(3)18-12-23-21(25-19(18)27)24-14-7-6-8-15(11-14)31(22,29)30/h4-13H,1-3H3,(H2,22,29,30)(H,23,24,25)
InChIKeyWVOZEIVVSZNMTB-UHFFFAOYSA-N
XLogP3.00
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide
CID 129162811
sodium acetyl-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylazanide
CID 164942192
sodium [4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonyl-propanoylazanide
CID 164942185
5,11-dimethyl-3-(3-morpholin-4-ylanilino)pyrimido[5,4-b][1,4]benzodiazepin-6-one
CID 86268637
3-[(5-methylpyrimidin-2-yl)amino]benzenesulfonamide
CID 153326122
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-methoxy-4-piperazin-1-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 171849376
3-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide
CID 11405920
5,11-dimethyl-2-[(2-methylidene-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 158410845
9-chloro-5,11-dimethyl-2-(4-methylsulfonylanilino)pyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(9-chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide;2,9-dimethyl-13-(4-methylsulfanylanilino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;2,9-dimethyl-13-(4-methylsulfonylanilino)-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;3-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide;4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide;phenyl 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonate
CID 157211716
3-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67046996

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide?
The IUPAC name of 3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide (CID 137396986) is 3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide.
What is the SMILES notation for 3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide?
The canonical SMILES for 3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide is CC(C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3cccc(S(N)(=O)=O)c3)nc21.
What is the InChIKey of 3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide?
The InChIKey is WVOZEIVVSZNMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-13(2)27-17-10-5-4-9-16(17)20(28)26(3)18-12-23-21(25-19(18)27)24-14-7-6-8-15(11-14)31(22,29)30/h4-13H,1-3H3,(H2,22,29,30)(H,23,24,25).
What are the key properties of 3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide?
3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide has a molecular weight of 438.51 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-6-oxo-11-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 137396986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).