2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid

C13H12N4O5S — CID 57418258

IUPAC2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
SMILESCc1ccnc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1
InChIInChI=1S/C13H12N4O5S/c1-8-6-7-14-12(15-8)16-13(20)17-23(21,22)10-5-3-2-4-9(10)11(18)19/h2-7H,1H3,(H,18,19)(H2,14,15,16,17,20)
InChIKeyRWRAIUZGUDAXDR-UHFFFAOYSA-N
MW336.33 g/mol
LogP0.99
Rot. Bonds4

About 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid

2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid (PubChem CID 57418258) has the molecular formula C13H12N4O5S and a molecular weight of 336.33 g/mol. Its IUPAC name is 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
PubChem CID57418258
Molecular FormulaC13H12N4O5S
Molecular Weight336.33 g/mol
Exact Mass336.05
IUPAC Name2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
SMILESCc1ccnc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1
InChIInChI=1S/C13H12N4O5S/c1-8-6-7-14-12(15-8)16-13(20)17-23(21,22)10-5-3-2-4-9(10)11(18)19/h2-7H,1H3,(H,18,19)(H2,14,15,16,17,20)
InChIKeyRWRAIUZGUDAXDR-UHFFFAOYSA-N
XLogP0.99
TPSA138.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Sulfometuron-methyl
CID 52997
Sulfometuron
CID 52998
Monosulfuron ester
CID 10545784
4-hydroxy-2-methyl-N-(pyrimidin-2-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide
CID 54695987
2-butyl-4-hydroxy-N-(pyrimidin-2-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide
CID 54695993
3-[[3-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylamino]benzoic acid
CID 118307630
[(4-Aminophenyl)sulfonyl-pyrimidin-2-ylamino]methyl benzoate
CID 56683781
4-Methyl-3-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid
CID 39000676
3,4-Dimethyl-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]benzoic acid
CID 39000695
3-{[(4-Methylpyrimidin-2-yl)amino]methyl}benzoic acid
CID 55154185
3-[(4-Methylpyrimidin-2-yl)amino]benzoic acid
CID 62959614
O4-ethyl O1-methyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzene-1,4-dicarboxylate
CID 71596028

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid?
The IUPAC name of 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid (CID 57418258) is 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid?
The canonical SMILES for 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid is Cc1ccnc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid?
The InChIKey is RWRAIUZGUDAXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5S/c1-8-6-7-14-12(15-8)16-13(20)17-23(21,22)10-5-3-2-4-9(10)11(18)19/h2-7H,1H3,(H,18,19)(H2,14,15,16,17,20).
What are the key properties of 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid?
2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid has a molecular weight of 336.33 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid is sourced from PubChem (CID 57418258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).