3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[2-(diethylamino)ethyl]-4-propoxybenzenesulfonamide

C25H33BrN4O6S — CID 135884491

IUPAC3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[2-(diethylamino)ethyl]-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)NCCN(CC)CC)cc1-c1nc2c(Br)c(OC)cc(OC)c2c(=O)[nH]1
InChIInChI=1S/C25H33BrN4O6S/c1-6-13-36-18-10-9-16(37(32,33)27-11-12-30(7-2)8-3)14-17(18)24-28-23-21(25(31)29-24)19(34-4)15-20(35-5)22(23)26/h9-10,14-15,27H,6-8,11-13H2,1-5H3,(H,28,29,31)
InChIKeyPMXPSMJBJFSANA-UHFFFAOYSA-N
MW597.53 g/mol
LogP3.78
Rot. Bonds13

About 3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[2-(diethylamino)ethyl]-4-propoxybenzenesulfonamide

3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[2-(diethylamino)ethyl]-4-propoxybenzenesulfonamide (PubChem CID 135884491) has the molecular formula C25H33BrN4O6S and a molecular weight of 597.53 g/mol. Its IUPAC name is 3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[2-(diethylamino)ethyl]-4-propoxybenzenesulfonamide.

Molecular Properties

Compound Name3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[2-(diethylamino)ethyl]-4-propoxybenzenesulfonamide
PubChem CID135884491
Molecular FormulaC25H33BrN4O6S
Molecular Weight597.53 g/mol
Exact Mass596.13
IUPAC Name3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[2-(diethylamino)ethyl]-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)NCCN(CC)CC)cc1-c1nc2c(Br)c(OC)cc(OC)c2c(=O)[nH]1
InChIInChI=1S/C25H33BrN4O6S/c1-6-13-36-18-10-9-16(37(32,33)27-11-12-30(7-2)8-3)14-17(18)24-28-23-21(25(31)29-24)19(34-4)15-20(35-5)22(23)26/h9-10,14-15,27H,6-8,11-13H2,1-5H3,(H,28,29,31)
InChIKeyPMXPSMJBJFSANA-UHFFFAOYSA-N
XLogP3.78
TPSA122.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.53
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[2-(diethylamino)ethyl]-4-propoxybenzenesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-methyl-4-propoxybenzenesulfonamide
CID 135884499
N-benzyl-3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide
CID 135884498
3-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135507452
N-[2-(diethylamino)ethyl]-4-ethoxy-N-[2-(2-methoxyethylamino)ethyl]-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
CID 135798080
12-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-4-[(4-methoxyphenyl)methyl]-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,12-tetraene-8,10-dione
CID 135528558
3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135499879
N,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135798109
3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(1-methylpyrrolidin-3-yl)-4-propoxybenzenesulfonamide
CID 135456017
bis(N-[2,2-dideuterio-2-(1-methylpyrrolidin-2-yl)ethyl]-3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxybenzenesulfonamide);3-[3-(1,1,2,2,3,3,3-heptadeuteriopropyl)-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide;3-[1-methyl-7-oxo-3-(2,2,3,3,3-pentadeuteriopropyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]-4-propoxy-N-[1,1,2,2-tetradeuterio-2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide
CID 158520781
4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-propylbenzenesulfonamide
CID 135906898
4-ethoxy-N-[2-(N-methylanilino)ethyl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
CID 135707899
2-(diethylamino)ethyl 3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoate
CID 142642417

Frequently Asked Questions

What is the IUPAC name of 3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[2-(diethylamino)ethyl]-4-propoxybenzenesulfonamide?
The IUPAC name of 3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[2-(diethylamino)ethyl]-4-propoxybenzenesulfonamide (CID 135884491) is 3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[2-(diethylamino)ethyl]-4-propoxybenzenesulfonamide.
What is the SMILES notation for 3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[2-(diethylamino)ethyl]-4-propoxybenzenesulfonamide?
The canonical SMILES for 3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[2-(diethylamino)ethyl]-4-propoxybenzenesulfonamide is CCCOc1ccc(S(=O)(=O)NCCN(CC)CC)cc1-c1nc2c(Br)c(OC)cc(OC)c2c(=O)[nH]1.
What is the InChIKey of 3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[2-(diethylamino)ethyl]-4-propoxybenzenesulfonamide?
The InChIKey is PMXPSMJBJFSANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN4O6S/c1-6-13-36-18-10-9-16(37(32,33)27-11-12-30(7-2)8-3)14-17(18)24-28-23-21(25(31)29-24)19(34-4)15-20(35-5)22(23)26/h9-10,14-15,27H,6-8,11-13H2,1-5H3,(H,28,29,31).
What are the key properties of 3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[2-(diethylamino)ethyl]-4-propoxybenzenesulfonamide?
3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[2-(diethylamino)ethyl]-4-propoxybenzenesulfonamide has a molecular weight of 597.53 g/mol, XLogP of 3.78, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[2-(diethylamino)ethyl]-4-propoxybenzenesulfonamide is sourced from PubChem (CID 135884491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).