5-(bromomethyl)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid

C15H15BrN4O7S — CID 19819265

IUPAC5-(bromomethyl)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccc(CBr)cc2C(=O)O)n1
InChIInChI=1S/C15H15BrN4O7S/c1-26-11-6-12(27-2)18-14(17-11)19-15(23)20-28(24,25)10-4-3-8(7-16)5-9(10)13(21)22/h3-6H,7H2,1-2H3,(H,21,22)(H2,17,18,19,20,23)
InChIKeyCQKOBZZOBJTMHC-UHFFFAOYSA-N
MW475.28 g/mol
LogP1.60
Rot. Bonds7

About 5-(bromomethyl)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid

5-(bromomethyl)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid (PubChem CID 19819265) has the molecular formula C15H15BrN4O7S and a molecular weight of 475.28 g/mol. Its IUPAC name is 5-(bromomethyl)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name5-(bromomethyl)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
PubChem CID19819265
Molecular FormulaC15H15BrN4O7S
Molecular Weight475.28 g/mol
Exact Mass473.98
IUPAC Name5-(bromomethyl)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccc(CBr)cc2C(=O)O)n1
InChIInChI=1S/C15H15BrN4O7S/c1-26-11-6-12(27-2)18-14(17-11)19-15(23)20-28(24,25)10-4-3-8(7-16)5-9(10)13(21)22/h3-6H,7H2,1-2H3,(H,21,22)(H2,17,18,19,20,23)
InChIKeyCQKOBZZOBJTMHC-UHFFFAOYSA-N
XLogP1.60
TPSA156.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.28
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-6-methoxypyridine-3-carboxylic acid
CID 21273967
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylphenyl)sulfonylurea
CID 154343693
2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
CID 23177681
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]pyridine-3-carboxylic acid
CID 19390517
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(methylsulfanylmethyl)phenyl]sulfonylurea
CID 13057427
4-(methanesulfonamidomethyl)-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 174450313
N-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2,2,2-trifluoroacetamide
CID 3641925
2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 19418320
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-1-hydroxyethyl)phenyl]sulfonylurea
CID 18934187
1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 18934189
1-(5-chloro-2-hydroxyphenyl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea;methanesulfonic acid
CID 88686342
3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]indole-1-carboxylic acid
CID 70416029

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid?
The IUPAC name of 5-(bromomethyl)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid (CID 19819265) is 5-(bromomethyl)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid.
What is the SMILES notation for 5-(bromomethyl)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid?
The canonical SMILES for 5-(bromomethyl)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid is COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccc(CBr)cc2C(=O)O)n1.
What is the InChIKey of 5-(bromomethyl)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid?
The InChIKey is CQKOBZZOBJTMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O7S/c1-26-11-6-12(27-2)18-14(17-11)19-15(23)20-28(24,25)10-4-3-8(7-16)5-9(10)13(21)22/h3-6H,7H2,1-2H3,(H,21,22)(H2,17,18,19,20,23).
What are the key properties of 5-(bromomethyl)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid?
5-(bromomethyl)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid has a molecular weight of 475.28 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid is sourced from PubChem (CID 19819265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).