1-(2-chlorophenyl)sulfonyl-3-[5-(2,4-dichlorophenoxy)-4-methyl-6-oxo-1H-pyrimidin-2-yl]urea

C18H13Cl3N4O5S — CID 135512104

IUPAC1-(2-chlorophenyl)sulfonyl-3-[5-(2,4-dichlorophenoxy)-4-methyl-6-oxo-1H-pyrimidin-2-yl]urea
SMILESCc1nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)[nH]c(=O)c1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H13Cl3N4O5S/c1-9-15(30-13-7-6-10(19)8-12(13)21)16(26)23-17(22-9)24-18(27)25-31(28,29)14-5-3-2-4-11(14)20/h2-8H,1H3,(H3,22,23,24,25,26,27)
InChIKeyXJTJSTQOYJCRCA-UHFFFAOYSA-N
MW503.75 g/mol
LogP4.34
Rot. Bonds5

About 1-(2-chlorophenyl)sulfonyl-3-[5-(2,4-dichlorophenoxy)-4-methyl-6-oxo-1H-pyrimidin-2-yl]urea

1-(2-chlorophenyl)sulfonyl-3-[5-(2,4-dichlorophenoxy)-4-methyl-6-oxo-1H-pyrimidin-2-yl]urea (PubChem CID 135512104) has the molecular formula C18H13Cl3N4O5S and a molecular weight of 503.75 g/mol. Its IUPAC name is 1-(2-chlorophenyl)sulfonyl-3-[5-(2,4-dichlorophenoxy)-4-methyl-6-oxo-1H-pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)sulfonyl-3-[5-(2,4-dichlorophenoxy)-4-methyl-6-oxo-1H-pyrimidin-2-yl]urea
PubChem CID135512104
Molecular FormulaC18H13Cl3N4O5S
Molecular Weight503.75 g/mol
Exact Mass501.97
IUPAC Name1-(2-chlorophenyl)sulfonyl-3-[5-(2,4-dichlorophenoxy)-4-methyl-6-oxo-1H-pyrimidin-2-yl]urea
SMILESCc1nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)[nH]c(=O)c1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H13Cl3N4O5S/c1-9-15(30-13-7-6-10(19)8-12(13)21)16(26)23-17(22-9)24-18(27)25-31(28,29)14-5-3-2-4-11(14)20/h2-8H,1H3,(H3,22,23,24,25,26,27)
InChIKeyXJTJSTQOYJCRCA-UHFFFAOYSA-N
XLogP4.34
TPSA130.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.75
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)sulfonyl-3-[5-(2,4-dichlorophenoxy)-4-methyl-6-oxo-1H-pyrimidin-2-yl]urea?
The IUPAC name of 1-(2-chlorophenyl)sulfonyl-3-[5-(2,4-dichlorophenoxy)-4-methyl-6-oxo-1H-pyrimidin-2-yl]urea (CID 135512104) is 1-(2-chlorophenyl)sulfonyl-3-[5-(2,4-dichlorophenoxy)-4-methyl-6-oxo-1H-pyrimidin-2-yl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)sulfonyl-3-[5-(2,4-dichlorophenoxy)-4-methyl-6-oxo-1H-pyrimidin-2-yl]urea?
The canonical SMILES for 1-(2-chlorophenyl)sulfonyl-3-[5-(2,4-dichlorophenoxy)-4-methyl-6-oxo-1H-pyrimidin-2-yl]urea is Cc1nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)[nH]c(=O)c1Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)sulfonyl-3-[5-(2,4-dichlorophenoxy)-4-methyl-6-oxo-1H-pyrimidin-2-yl]urea?
The InChIKey is XJTJSTQOYJCRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3N4O5S/c1-9-15(30-13-7-6-10(19)8-12(13)21)16(26)23-17(22-9)24-18(27)25-31(28,29)14-5-3-2-4-11(14)20/h2-8H,1H3,(H3,22,23,24,25,26,27).
What are the key properties of 1-(2-chlorophenyl)sulfonyl-3-[5-(2,4-dichlorophenoxy)-4-methyl-6-oxo-1H-pyrimidin-2-yl]urea?
1-(2-chlorophenyl)sulfonyl-3-[5-(2,4-dichlorophenoxy)-4-methyl-6-oxo-1H-pyrimidin-2-yl]urea has a molecular weight of 503.75 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)sulfonyl-3-[5-(2,4-dichlorophenoxy)-4-methyl-6-oxo-1H-pyrimidin-2-yl]urea is sourced from PubChem (CID 135512104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).