2-[[4-chloro-6-(2-methoxyethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid

C15H15ClN4O6S — CID 57322325

IUPAC2-[[4-chloro-6-(2-methoxyethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
SMILESCOCCc1cc(Cl)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1
InChIInChI=1S/C15H15ClN4O6S/c1-26-7-6-9-8-12(16)18-14(17-9)19-15(23)20-27(24,25)11-5-3-2-4-10(11)13(21)22/h2-5,8H,6-7H2,1H3,(H,21,22)(H2,17,18,19,20,23)
InChIKeyZVMCAPMSVYSUOM-UHFFFAOYSA-N
MW414.83 g/mol
LogP1.53
Rot. Bonds7

About 2-[[4-chloro-6-(2-methoxyethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid

2-[[4-chloro-6-(2-methoxyethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid (PubChem CID 57322325) has the molecular formula C15H15ClN4O6S and a molecular weight of 414.83 g/mol. Its IUPAC name is 2-[[4-chloro-6-(2-methoxyethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-chloro-6-(2-methoxyethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
PubChem CID57322325
Molecular FormulaC15H15ClN4O6S
Molecular Weight414.83 g/mol
Exact Mass414.04
IUPAC Name2-[[4-chloro-6-(2-methoxyethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
SMILESCOCCc1cc(Cl)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1
InChIInChI=1S/C15H15ClN4O6S/c1-26-7-6-9-8-12(16)18-14(17-9)19-15(23)20-27(24,25)11-5-3-2-4-10(11)13(21)22/h2-5,8H,6-7H2,1H3,(H,21,22)(H2,17,18,19,20,23)
InChIKeyZVMCAPMSVYSUOM-UHFFFAOYSA-N
XLogP1.53
TPSA147.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.83
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 19418320
2-[[4-(dimethoxymethyl)-6-methylpyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
CID 21274203
2-[(6-chloro-4-methyl-3-oxopyrazin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 21275890
2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
CID 23177681
2-[(6-chloro-4-methoxypyridine-2-carbonyl)sulfamoyl]benzoic acid
CID 23002380
2-[[4-chloro-6-(2-methylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 169224377
methyl 2-(pyrimidin-2-ylcarbamoylsulfamoyl)benzoate
CID 13176579
1-(4-chloro-6-methylpyrimidin-2-yl)-3-(2-nitrophenyl)sulfonylurea
CID 19864749
5-(bromomethyl)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 19819265
CID 88509322
CID 88509322
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylphenyl)sulfonylurea
CID 154343693
methyl 2-[(4-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 19812309

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-6-(2-methoxyethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid?
The IUPAC name of 2-[[4-chloro-6-(2-methoxyethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid (CID 57322325) is 2-[[4-chloro-6-(2-methoxyethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-chloro-6-(2-methoxyethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid?
The canonical SMILES for 2-[[4-chloro-6-(2-methoxyethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid is COCCc1cc(Cl)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[[4-chloro-6-(2-methoxyethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid?
The InChIKey is ZVMCAPMSVYSUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O6S/c1-26-7-6-9-8-12(16)18-14(17-9)19-15(23)20-27(24,25)11-5-3-2-4-10(11)13(21)22/h2-5,8H,6-7H2,1H3,(H,21,22)(H2,17,18,19,20,23).
What are the key properties of 2-[[4-chloro-6-(2-methoxyethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid?
2-[[4-chloro-6-(2-methoxyethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid has a molecular weight of 414.83 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-(2-methoxyethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid is sourced from PubChem (CID 57322325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).