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

C15H17N5O7S2 — CID 71596510

IUPACmethyl 4-(methanesulfonamido)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(NS(C)(=O)=O)cc1S(=O)(=O)NC(=O)Nc1nccc(C)n1
InChIInChI=1S/C15H17N5O7S2/c1-9-6-7-16-14(17-9)18-15(22)20-29(25,26)12-8-10(19-28(3,23)24)4-5-11(12)13(21)27-2/h4-8,19H,1-3H3,(H2,16,17,18,20,22)
InChIKeyXHVVRSUQTWHLSS-UHFFFAOYSA-N
MW443.46 g/mol
LogP0.45
Rot. Bonds6

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

methyl 4-(methanesulfonamido)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate (PubChem CID 71596510) has the molecular formula C15H17N5O7S2 and a molecular weight of 443.46 g/mol. Its IUPAC name is methyl 4-(methanesulfonamido)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-(methanesulfonamido)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
PubChem CID71596510
Molecular FormulaC15H17N5O7S2
Molecular Weight443.46 g/mol
Exact Mass443.06
IUPAC Namemethyl 4-(methanesulfonamido)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(NS(C)(=O)=O)cc1S(=O)(=O)NC(=O)Nc1nccc(C)n1
InChIInChI=1S/C15H17N5O7S2/c1-9-6-7-16-14(17-9)18-15(22)20-29(25,26)12-8-10(19-28(3,23)24)4-5-11(12)13(21)27-2/h4-8,19H,1-3H3,(H2,16,17,18,20,22)
InChIKeyXHVVRSUQTWHLSS-UHFFFAOYSA-N
XLogP0.45
TPSA173.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(methanesulfonamido)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The IUPAC name of methyl 4-(methanesulfonamido)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate (CID 71596510) is methyl 4-(methanesulfonamido)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-(methanesulfonamido)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-(methanesulfonamido)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate is COC(=O)c1ccc(NS(C)(=O)=O)cc1S(=O)(=O)NC(=O)Nc1nccc(C)n1.
What is the InChIKey of methyl 4-(methanesulfonamido)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The InChIKey is XHVVRSUQTWHLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O7S2/c1-9-6-7-16-14(17-9)18-15(22)20-29(25,26)12-8-10(19-28(3,23)24)4-5-11(12)13(21)27-2/h4-8,19H,1-3H3,(H2,16,17,18,20,22).
What are the key properties of methyl 4-(methanesulfonamido)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
methyl 4-(methanesulfonamido)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate has a molecular weight of 443.46 g/mol, XLogP of 0.45, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(methanesulfonamido)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 71596510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).