(5-chloro-4,6-dimethylpyrimidin-2-yl)carbamoyl 2-sulfamoylbenzoate

C14H13ClN4O5S — CID 88715719

IUPAC(5-chloro-4,6-dimethylpyrimidin-2-yl)carbamoyl 2-sulfamoylbenzoate
SMILESCc1nc(NC(=O)OC(=O)c2ccccc2S(N)(=O)=O)nc(C)c1Cl
InChIInChI=1S/C14H13ClN4O5S/c1-7-11(15)8(2)18-13(17-7)19-14(21)24-12(20)9-5-3-4-6-10(9)25(16,22)23/h3-6H,1-2H3,(H2,16,22,23)(H,17,18,19,21)
InChIKeyBCEANOJSNAQTDB-UHFFFAOYSA-N
MW384.80 g/mol
LogP1.78
Rot. Bonds3

About (5-chloro-4,6-dimethylpyrimidin-2-yl)carbamoyl 2-sulfamoylbenzoate

(5-chloro-4,6-dimethylpyrimidin-2-yl)carbamoyl 2-sulfamoylbenzoate (PubChem CID 88715719) has the molecular formula C14H13ClN4O5S and a molecular weight of 384.80 g/mol. Its IUPAC name is (5-chloro-4,6-dimethylpyrimidin-2-yl)carbamoyl 2-sulfamoylbenzoate.

Molecular Properties

Compound Name(5-chloro-4,6-dimethylpyrimidin-2-yl)carbamoyl 2-sulfamoylbenzoate
PubChem CID88715719
Molecular FormulaC14H13ClN4O5S
Molecular Weight384.80 g/mol
Exact Mass384.03
IUPAC Name(5-chloro-4,6-dimethylpyrimidin-2-yl)carbamoyl 2-sulfamoylbenzoate
SMILESCc1nc(NC(=O)OC(=O)c2ccccc2S(N)(=O)=O)nc(C)c1Cl
InChIInChI=1S/C14H13ClN4O5S/c1-7-11(15)8(2)18-13(17-7)19-14(21)24-12(20)9-5-3-4-6-10(9)25(16,22)23/h3-6H,1-2H3,(H2,16,22,23)(H,17,18,19,21)
InChIKeyBCEANOJSNAQTDB-UHFFFAOYSA-N
XLogP1.78
TPSA141.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.80
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[amino(methylsulfonyl)methyl] 2-sulfamoylbenzoate
CID 175228236
methyl 2-sulfamoyl-6-(4,5,6-trimethylpyrimidin-2-yl)benzoate
CID 70510631
2-chloro-N-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-sulfamoylbenzamide
CID 18998189
decyl 2-sulfamoylbenzoate
CID 139665617
2-acetyloxycarbonylbenzenesulfonic acid
CID 174574667
N-(4-chloro-6-methoxypyrimidin-2-yl)-N'-(2-ethoxycarbonylphenyl)sulfonylcarbamimidate
CID 162370964
2-iodo-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-sulfamoylbenzamide
CID 142784147
2-methyl-N-(2-sulfamoylphenyl)benzamide
CID 61130901
N-(4,6-dimethylpyrimidin-2-yl)-2-[(2-sulfamoylphenyl)sulfonylamino]acetamide
CID 57124828
methyl 2-[[[(4,6-dimethylpyrimidin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzoate
CID 54196366
ethyl 2-(ethylsulfamoyl)benzoate
CID 18338374
methyl 2-[(4-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 19812309

Frequently Asked Questions

What is the IUPAC name of (5-chloro-4,6-dimethylpyrimidin-2-yl)carbamoyl 2-sulfamoylbenzoate?
The IUPAC name of (5-chloro-4,6-dimethylpyrimidin-2-yl)carbamoyl 2-sulfamoylbenzoate (CID 88715719) is (5-chloro-4,6-dimethylpyrimidin-2-yl)carbamoyl 2-sulfamoylbenzoate.
What is the SMILES notation for (5-chloro-4,6-dimethylpyrimidin-2-yl)carbamoyl 2-sulfamoylbenzoate?
The canonical SMILES for (5-chloro-4,6-dimethylpyrimidin-2-yl)carbamoyl 2-sulfamoylbenzoate is Cc1nc(NC(=O)OC(=O)c2ccccc2S(N)(=O)=O)nc(C)c1Cl.
What is the InChIKey of (5-chloro-4,6-dimethylpyrimidin-2-yl)carbamoyl 2-sulfamoylbenzoate?
The InChIKey is BCEANOJSNAQTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O5S/c1-7-11(15)8(2)18-13(17-7)19-14(21)24-12(20)9-5-3-4-6-10(9)25(16,22)23/h3-6H,1-2H3,(H2,16,22,23)(H,17,18,19,21).
What are the key properties of (5-chloro-4,6-dimethylpyrimidin-2-yl)carbamoyl 2-sulfamoylbenzoate?
(5-chloro-4,6-dimethylpyrimidin-2-yl)carbamoyl 2-sulfamoylbenzoate has a molecular weight of 384.80 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-4,6-dimethylpyrimidin-2-yl)carbamoyl 2-sulfamoylbenzoate is sourced from PubChem (CID 88715719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).