4-[(8-Chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide

C19H17ClN6O3S — CID 90431727

IUPAC4-[(8-chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
SMILESCN1C2=C(C=C(C=C2)Cl)C(=O)N(C3=CN=C(N=C31)NC4=CC=C(C=C4)S(=O)(=O)N)C
InChIInChI=1S/C19H17ClN6O3S/c1-25-15-8-3-11(20)9-14(15)18(27)26(2)16-10-22-19(24-17(16)25)23-12-4-6-13(7-5-12)30(21,28)29/h3-10H,1-2H3,(H2,21,28,29)(H,22,23,24)
InChIKeyLJYPHILBBSBXOH-UHFFFAOYSA-N
MW444.90 g/mol
LogP2.40
Rot. Bonds3

About 4-[(8-Chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide

4-[(8-Chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide (PubChem CID 90431727) has the molecular formula C19H17ClN6O3S and a molecular weight of 444.90 g/mol. Its IUPAC name is 4-[(8-chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(8-Chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
PubChem CID90431727
Molecular FormulaC19H17ClN6O3S
Molecular Weight444.90 g/mol
Exact Mass444.08
IUPAC Name4-[(8-chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
SMILESCN1C2=C(C=C(C=C2)Cl)C(=O)N(C3=CN=C(N=C31)NC4=CC=C(C=C4)S(=O)(=O)N)C
InChIInChI=1S/C19H17ClN6O3S/c1-25-15-8-3-11(20)9-14(15)18(27)26(2)16-10-22-19(24-17(16)25)23-12-4-6-13(7-5-12)30(21,28)29/h3-10H,1-2H3,(H2,21,28,29)(H,22,23,24)
InChIKeyLJYPHILBBSBXOH-UHFFFAOYSA-N
XLogP2.40
TPSA130.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity741

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(8-Chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide with MolForge

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Related Compounds

N-[4-(2-{5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl}ethyl)phenyl]methanesulfonamide
CID 470762
N-[3-(2-{5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl}ethyl)phenyl]methanesulfonamide
CID 470761
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 6
CID 53319075
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 4
CID 57340653
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 5
CID 57340654
8-Chloro-11-[[2-[(diethylamino)methyl]-1-piperidinyl]acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 14590401
S-[4-(N-{2-[N-(5-chloro(2-pyridyl))carbamoyl]-4-chlorophenyl}carbamoyl)phenyl]-S-methyl-N-(2-dimethylamino-acetyl)sulfoximide
CID 25268815
S-[4-(N-{2-[N-(5-chloro(2-pyridyl))carbamoyl]-4-chlorophenyl}carbamoyl)phenyl]-S-methyl-N-(2-diethylamino-acetyl)sulfoximide
CID 25269170
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-[2-(dimethylamino)ethyl]-S-methylsulfonimidoyl]benzoyl]amino]benzamide
CID 25270897
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N,N-diethylbenzenesulfonamide
CID 56946695
4-[(5,11-Dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methylbenzenesulfonamide
CID 68034365
4-[(5,8,11-Trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
CID 90431726

Frequently Asked Questions

What is the IUPAC name of 4-[(8-Chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide?
The IUPAC name of 4-[(8-Chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide (CID 90431727) is 4-[(8-chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide.
What is the SMILES notation for 4-[(8-Chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide?
The canonical SMILES for 4-[(8-Chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide is CN1C2=C(C=C(C=C2)Cl)C(=O)N(C3=CN=C(N=C31)NC4=CC=C(C=C4)S(=O)(=O)N)C.
What is the InChIKey of 4-[(8-Chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide?
The InChIKey is LJYPHILBBSBXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O3S/c1-25-15-8-3-11(20)9-14(15)18(27)26(2)16-10-22-19(24-17(16)25)23-12-4-6-13(7-5-12)30(21,28)29/h3-10H,1-2H3,(H2,21,28,29)(H,22,23,24).
What are the key properties of 4-[(8-Chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide?
4-[(8-Chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide has a molecular weight of 444.90 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-Chloro-5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 90431727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).