2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid

C16H19N5O9S2 — CID 11520759

IUPAC2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(CNS(C)(=O)=O)ccc2C(=O)O)n1
InChIInChI=1S/C16H19N5O9S2/c1-29-12-7-13(30-2)19-15(18-12)20-16(24)21-32(27,28)11-6-9(8-17-31(3,25)26)4-5-10(11)14(22)23/h4-7,17H,8H2,1-3H3,(H,22,23)(H2,18,19,20,21,24)
InChIKeyMAYMYMXYWIVVOK-UHFFFAOYSA-N
MW489.49 g/mol
LogP-0.25
Rot. Bonds9

About 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid

2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid (PubChem CID 11520759) has the molecular formula C16H19N5O9S2 and a molecular weight of 489.49 g/mol. Its IUPAC name is 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid.

Molecular Properties

Compound Name2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid
PubChem CID11520759
Molecular FormulaC16H19N5O9S2
Molecular Weight489.49 g/mol
Exact Mass489.06
IUPAC Name2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(CNS(C)(=O)=O)ccc2C(=O)O)n1
InChIInChI=1S/C16H19N5O9S2/c1-29-12-7-13(30-2)19-15(18-12)20-16(24)21-32(27,28)11-6-9(8-17-31(3,25)26)4-5-10(11)14(22)23/h4-7,17H,8H2,1-3H3,(H,22,23)(H2,18,19,20,21,24)
InChIKeyMAYMYMXYWIVVOK-UHFFFAOYSA-N
XLogP-0.25
TPSA202.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid?
The IUPAC name of 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid (CID 11520759) is 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid.
What is the SMILES notation for 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid?
The canonical SMILES for 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid is COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(CNS(C)(=O)=O)ccc2C(=O)O)n1.
What is the InChIKey of 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid?
The InChIKey is MAYMYMXYWIVVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O9S2/c1-29-12-7-13(30-2)19-15(18-12)20-16(24)21-32(27,28)11-6-9(8-17-31(3,25)26)4-5-10(11)14(22)23/h4-7,17H,8H2,1-3H3,(H,22,23)(H2,18,19,20,21,24).
What are the key properties of 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid?
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid has a molecular weight of 489.49 g/mol, XLogP of -0.25, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid is sourced from PubChem (CID 11520759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).