1-(5-chloro-2-hydroxyphenyl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea;methanesulfonic acid

C14H17ClN4O9S2 — CID 88686342

IUPAC1-(5-chloro-2-hydroxyphenyl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea;methanesulfonic acid
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(Cl)ccc2O)n1.CS(=O)(=O)O
InChIInChI=1S/C13H13ClN4O6S.CH4O3S/c1-23-10-6-11(24-2)16-12(15-10)17-13(20)18-25(21,22)9-5-7(14)3-4-8(9)19;1-5(2,3)4/h3-6,19H,1-2H3,(H2,15,16,17,18,20);1H3,(H,2,3,4)
InChIKeyBGHOQPWCQRIGGI-UHFFFAOYSA-N
MW484.90 g/mol
LogP0.87
Rot. Bonds5

About 1-(5-chloro-2-hydroxyphenyl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea;methanesulfonic acid

1-(5-chloro-2-hydroxyphenyl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea;methanesulfonic acid (PubChem CID 88686342) has the molecular formula C14H17ClN4O9S2 and a molecular weight of 484.90 g/mol. Its IUPAC name is 1-(5-chloro-2-hydroxyphenyl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea;methanesulfonic acid.

Molecular Properties

Compound Name1-(5-chloro-2-hydroxyphenyl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea;methanesulfonic acid
PubChem CID88686342
Molecular FormulaC14H17ClN4O9S2
Molecular Weight484.90 g/mol
Exact Mass484.01
IUPAC Name1-(5-chloro-2-hydroxyphenyl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea;methanesulfonic acid
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(Cl)ccc2O)n1.CS(=O)(=O)O
InChIInChI=1S/C13H13ClN4O6S.CH4O3S/c1-23-10-6-11(24-2)16-12(15-10)17-13(20)18-25(21,22)9-5-7(14)3-4-8(9)19;1-5(2,3)4/h3-6,19H,1-2H3,(H2,15,16,17,18,20);1H3,(H,2,3,4)
InChIKeyBGHOQPWCQRIGGI-UHFFFAOYSA-N
XLogP0.87
TPSA194.11 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.90
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxyphenyl)sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 14774716
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylphenyl)sulfonylurea
CID 154343693
1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea
CID 19607508
2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 19418320
1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 18934189
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(methylsulfanylmethyl)phenyl]sulfonylurea
CID 13057427
1-[(2-chloro-3-pyridinyl)sulfonyl]-3-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]urea
CID 88620758
N-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2,2,2-trifluoroacetamide
CID 3641925
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-1-hydroxyethyl)phenyl]sulfonylurea
CID 18934187
5-(bromomethyl)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 19819265
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-[(1S,2R)-2-fluoro-1-hydroxypropyl]phenyl]sulfonylurea
CID 101077371
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-6-methoxypyridine-3-carboxylic acid
CID 21273967

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-hydroxyphenyl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea;methanesulfonic acid?
The IUPAC name of 1-(5-chloro-2-hydroxyphenyl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea;methanesulfonic acid (CID 88686342) is 1-(5-chloro-2-hydroxyphenyl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea;methanesulfonic acid.
What is the SMILES notation for 1-(5-chloro-2-hydroxyphenyl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea;methanesulfonic acid?
The canonical SMILES for 1-(5-chloro-2-hydroxyphenyl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea;methanesulfonic acid is COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(Cl)ccc2O)n1.CS(=O)(=O)O.
What is the InChIKey of 1-(5-chloro-2-hydroxyphenyl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea;methanesulfonic acid?
The InChIKey is BGHOQPWCQRIGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O6S.CH4O3S/c1-23-10-6-11(24-2)16-12(15-10)17-13(20)18-25(21,22)9-5-7(14)3-4-8(9)19;1-5(2,3)4/h3-6,19H,1-2H3,(H2,15,16,17,18,20);1H3,(H,2,3,4).
What are the key properties of 1-(5-chloro-2-hydroxyphenyl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea;methanesulfonic acid?
1-(5-chloro-2-hydroxyphenyl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea;methanesulfonic acid has a molecular weight of 484.90 g/mol, XLogP of 0.87, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-hydroxyphenyl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea;methanesulfonic acid is sourced from PubChem (CID 88686342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).