methyl 4-(diethoxyphosphorylamino)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate

C18H24N5O8PS — CID 71596027

IUPACmethyl 4-(diethoxyphosphorylamino)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCCOP(=O)(Nc1ccc(C(=O)OC)c(S(=O)(=O)NC(=O)Nc2nccc(C)n2)c1)OCC
InChIInChI=1S/C18H24N5O8PS/c1-5-30-32(26,31-6-2)22-13-7-8-14(16(24)29-4)15(11-13)33(27,28)23-18(25)21-17-19-10-9-12(3)20-17/h7-11H,5-6H2,1-4H3,(H,22,26)(H2,19,20,21,23,25)
InChIKeyVPDVJBDRDHIWSU-UHFFFAOYSA-N
MW501.46 g/mol
LogP2.68
Rot. Bonds10

About methyl 4-(diethoxyphosphorylamino)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate

methyl 4-(diethoxyphosphorylamino)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate (PubChem CID 71596027) has the molecular formula C18H24N5O8PS and a molecular weight of 501.46 g/mol. Its IUPAC name is methyl 4-(diethoxyphosphorylamino)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-(diethoxyphosphorylamino)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
PubChem CID71596027
Molecular FormulaC18H24N5O8PS
Molecular Weight501.46 g/mol
Exact Mass501.11
IUPAC Namemethyl 4-(diethoxyphosphorylamino)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCCOP(=O)(Nc1ccc(C(=O)OC)c(S(=O)(=O)NC(=O)Nc2nccc(C)n2)c1)OCC
InChIInChI=1S/C18H24N5O8PS/c1-5-30-32(26,31-6-2)22-13-7-8-14(16(24)29-4)15(11-13)33(27,28)23-18(25)21-17-19-10-9-12(3)20-17/h7-11H,5-6H2,1-4H3,(H,22,26)(H2,19,20,21,23,25)
InChIKeyVPDVJBDRDHIWSU-UHFFFAOYSA-N
XLogP2.68
TPSA174.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(diethoxyphosphorylamino)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The IUPAC name of methyl 4-(diethoxyphosphorylamino)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate (CID 71596027) is methyl 4-(diethoxyphosphorylamino)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-(diethoxyphosphorylamino)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-(diethoxyphosphorylamino)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate is CCOP(=O)(Nc1ccc(C(=O)OC)c(S(=O)(=O)NC(=O)Nc2nccc(C)n2)c1)OCC.
What is the InChIKey of methyl 4-(diethoxyphosphorylamino)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The InChIKey is VPDVJBDRDHIWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N5O8PS/c1-5-30-32(26,31-6-2)22-13-7-8-14(16(24)29-4)15(11-13)33(27,28)23-18(25)21-17-19-10-9-12(3)20-17/h7-11H,5-6H2,1-4H3,(H,22,26)(H2,19,20,21,23,25).
What are the key properties of methyl 4-(diethoxyphosphorylamino)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
methyl 4-(diethoxyphosphorylamino)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate has a molecular weight of 501.46 g/mol, XLogP of 2.68, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(diethoxyphosphorylamino)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 71596027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).