4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide

C20H21BrN4O5S — CID 6619185

IUPAC4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CCCn2c(=O)[nH]c3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C20H21BrN4O5S/c21-14-5-8-17-16(12-14)19(27)25(20(28)24-17)11-1-2-18(26)23-10-9-13-3-6-15(7-4-13)31(22,29)30/h3-8,12H,1-2,9-11H2,(H,23,26)(H,24,28)(H2,22,29,30)
InChIKeyJJRFCTOCEBAFGD-UHFFFAOYSA-N
MW509.38 g/mol
LogP1.24
Rot. Bonds8

About 4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide

4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide (PubChem CID 6619185) has the molecular formula C20H21BrN4O5S and a molecular weight of 509.38 g/mol. Its IUPAC name is 4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
PubChem CID6619185
Molecular FormulaC20H21BrN4O5S
Molecular Weight509.38 g/mol
Exact Mass508.04
IUPAC Name4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CCCn2c(=O)[nH]c3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C20H21BrN4O5S/c21-14-5-8-17-16(12-14)19(27)25(20(28)24-17)11-1-2-18(26)23-10-9-13-3-6-15(7-4-13)31(22,29)30/h3-8,12H,1-2,9-11H2,(H,23,26)(H,24,28)(H2,22,29,30)
InChIKeyJJRFCTOCEBAFGD-UHFFFAOYSA-N
XLogP1.24
TPSA144.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.38
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide with MolForge

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Related Compounds

3-benzyl-6-bromo-2-mercapto-4(3H)-quinazolinone
CID 2981158
4-[2-(4-Oxo-2-sulfanyl-3,4-dihydroquinazolin-3-yl)ethyl]benzene-1-sulfonamide
CID 2470552
4-[2-(7-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
CID 127044998
3-(8-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzenesulfonamide
CID 137650256
N-benzyl-1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydro-6-quinazolinesulfonamide
CID 1251717
6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]hexanamide
CID 4601866
N~3~-[(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)sulfonyl]-N~1~-(4-methylbenzyl)-beta-alaninamide
CID 3238835
3-(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamido)-N-[2-(4-methylphenyl)ethyl]propanamide
CID 3241650
4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]-N-[2-[butyl(methyl)amino]ethyl]benzamide
CID 4648579
4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 5144292
2-(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamido)-N-(3-methylbutyl)-2-phenylacetamide
CID 9550094
N-Butyl-2-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamido)-3-phenylpropanamide
CID 9550107

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
The IUPAC name of 4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide (CID 6619185) is 4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
The canonical SMILES for 4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide is NS(=O)(=O)c1ccc(CCNC(=O)CCCn2c(=O)[nH]c3ccc(Br)cc3c2=O)cc1.
What is the InChIKey of 4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
The InChIKey is JJRFCTOCEBAFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O5S/c21-14-5-8-17-16(12-14)19(27)25(20(28)24-17)11-1-2-18(26)23-10-9-13-3-6-15(7-4-13)31(22,29)30/h3-8,12H,1-2,9-11H2,(H,23,26)(H,24,28)(H2,22,29,30).
What are the key properties of 4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide has a molecular weight of 509.38 g/mol, XLogP of 1.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide is sourced from PubChem (CID 6619185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).