2-[(6-chloro-4-methyl-3-oxopyrazin-2-yl)carbamoylsulfamoyl]benzoic acid

C13H11ClN4O6S — CID 21275890

IUPAC2-[(6-chloro-4-methyl-3-oxopyrazin-2-yl)carbamoylsulfamoyl]benzoic acid
SMILESCn1cc(Cl)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)c1=O
InChIInChI=1S/C13H11ClN4O6S/c1-18-6-9(14)15-10(11(18)19)16-13(22)17-25(23,24)8-5-3-2-4-7(8)12(20)21/h2-6H,1H3,(H,20,21)(H2,15,16,17,22)
InChIKeyUEQREYBVDVQEKP-UHFFFAOYSA-N
MW386.77 g/mol
LogP0.64
Rot. Bonds4

About 2-[(6-chloro-4-methyl-3-oxopyrazin-2-yl)carbamoylsulfamoyl]benzoic acid

2-[(6-chloro-4-methyl-3-oxopyrazin-2-yl)carbamoylsulfamoyl]benzoic acid (PubChem CID 21275890) has the molecular formula C13H11ClN4O6S and a molecular weight of 386.77 g/mol. Its IUPAC name is 2-[(6-chloro-4-methyl-3-oxopyrazin-2-yl)carbamoylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(6-chloro-4-methyl-3-oxopyrazin-2-yl)carbamoylsulfamoyl]benzoic acid
PubChem CID21275890
Molecular FormulaC13H11ClN4O6S
Molecular Weight386.77 g/mol
Exact Mass386.01
IUPAC Name2-[(6-chloro-4-methyl-3-oxopyrazin-2-yl)carbamoylsulfamoyl]benzoic acid
SMILESCn1cc(Cl)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)c1=O
InChIInChI=1S/C13H11ClN4O6S/c1-18-6-9(14)15-10(11(18)19)16-13(22)17-25(23,24)8-5-3-2-4-7(8)12(20)21/h2-6H,1H3,(H,20,21)(H2,15,16,17,22)
InChIKeyUEQREYBVDVQEKP-UHFFFAOYSA-N
XLogP0.64
TPSA147.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.77
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-chloro-6-(2-methoxyethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
CID 57322325
N-(6-chloro-4-methyl-3-oxopyrazin-2-yl)carbamate
CID 21275891
2-[[4-(dimethoxymethyl)-6-methylpyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
CID 21274203
2-[(6-chloro-4-methoxypyridine-2-carbonyl)sulfamoyl]benzoic acid
CID 23002380
2-(acetylcarbamoylcarbamoylcarbamoylsulfamoyl)benzoic acid
CID 101030339
2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 19418320
2-[[4-chloro-1-(difluoromethyl)-6-methoxy-2H-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid
CID 70130344
2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
CID 23177681
2-(fluorosulfamoyl)benzoic acid
CID 87516154
2-(ethylsulfamoyl)benzoic acid
CID 18725198
2-[[4-chloro-6-(2-methylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 169224377
methyl 2-[(2,6-dimethylpyrimidin-4-yl)carbamoylsulfamoyl]benzoate
CID 13176760

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-4-methyl-3-oxopyrazin-2-yl)carbamoylsulfamoyl]benzoic acid?
The IUPAC name of 2-[(6-chloro-4-methyl-3-oxopyrazin-2-yl)carbamoylsulfamoyl]benzoic acid (CID 21275890) is 2-[(6-chloro-4-methyl-3-oxopyrazin-2-yl)carbamoylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-[(6-chloro-4-methyl-3-oxopyrazin-2-yl)carbamoylsulfamoyl]benzoic acid?
The canonical SMILES for 2-[(6-chloro-4-methyl-3-oxopyrazin-2-yl)carbamoylsulfamoyl]benzoic acid is Cn1cc(Cl)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)c1=O.
What is the InChIKey of 2-[(6-chloro-4-methyl-3-oxopyrazin-2-yl)carbamoylsulfamoyl]benzoic acid?
The InChIKey is UEQREYBVDVQEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O6S/c1-18-6-9(14)15-10(11(18)19)16-13(22)17-25(23,24)8-5-3-2-4-7(8)12(20)21/h2-6H,1H3,(H,20,21)(H2,15,16,17,22).
What are the key properties of 2-[(6-chloro-4-methyl-3-oxopyrazin-2-yl)carbamoylsulfamoyl]benzoic acid?
2-[(6-chloro-4-methyl-3-oxopyrazin-2-yl)carbamoylsulfamoyl]benzoic acid has a molecular weight of 386.77 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-4-methyl-3-oxopyrazin-2-yl)carbamoylsulfamoyl]benzoic acid is sourced from PubChem (CID 21275890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).