sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-(2-propan-2-yloxycarbonylphenoxy)sulfonylazanide

C17H19N4NaO8S — CID 155544732

IUPACsodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-(2-propan-2-yloxycarbonylphenoxy)sulfonylazanide
SMILESCOc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OC(C)C)n1.[Na+]
InChIInChI=1S/C17H20N4O8S.Na/c1-10(2)28-15(22)11-7-5-6-8-12(11)29-30(24,25)21-17(23)20-16-18-13(26-3)9-14(19-16)27-4;/h5-10H,1-4H3,(H2,18,19,20,21,23);/q;+1/p-1
InChIKeyKLVFPIKKULCJEK-UHFFFAOYSA-M
MW462.42 g/mol
LogP-0.71
Rot. Bonds8

About sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-(2-propan-2-yloxycarbonylphenoxy)sulfonylazanide

sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-(2-propan-2-yloxycarbonylphenoxy)sulfonylazanide (PubChem CID 155544732) has the molecular formula C17H19N4NaO8S and a molecular weight of 462.42 g/mol. Its IUPAC name is sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-(2-propan-2-yloxycarbonylphenoxy)sulfonylazanide.

Molecular Properties

Compound Namesodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-(2-propan-2-yloxycarbonylphenoxy)sulfonylazanide
PubChem CID155544732
Molecular FormulaC17H19N4NaO8S
Molecular Weight462.42 g/mol
Exact Mass462.08
IUPAC Namesodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-(2-propan-2-yloxycarbonylphenoxy)sulfonylazanide
SMILESCOc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OC(C)C)n1.[Na+]
InChIInChI=1S/C17H20N4O8S.Na/c1-10(2)28-15(22)11-7-5-6-8-12(11)29-30(24,25)21-17(23)20-16-18-13(26-3)9-14(19-16)27-4;/h5-10H,1-4H3,(H2,18,19,20,21,23);/q;+1/p-1
InChIKeyKLVFPIKKULCJEK-UHFFFAOYSA-M
XLogP-0.71
TPSA157.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-(2-propan-2-yloxycarbonylphenoxy)sulfonylazanide?
The IUPAC name of sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-(2-propan-2-yloxycarbonylphenoxy)sulfonylazanide (CID 155544732) is sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-(2-propan-2-yloxycarbonylphenoxy)sulfonylazanide.
What is the SMILES notation for sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-(2-propan-2-yloxycarbonylphenoxy)sulfonylazanide?
The canonical SMILES for sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-(2-propan-2-yloxycarbonylphenoxy)sulfonylazanide is COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OC(C)C)n1.[Na+].
What is the InChIKey of sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-(2-propan-2-yloxycarbonylphenoxy)sulfonylazanide?
The InChIKey is KLVFPIKKULCJEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20N4O8S.Na/c1-10(2)28-15(22)11-7-5-6-8-12(11)29-30(24,25)21-17(23)20-16-18-13(26-3)9-14(19-16)27-4;/h5-10H,1-4H3,(H2,18,19,20,21,23);/q;+1/p-1.
What are the key properties of sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-(2-propan-2-yloxycarbonylphenoxy)sulfonylazanide?
sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-(2-propan-2-yloxycarbonylphenoxy)sulfonylazanide has a molecular weight of 462.42 g/mol, XLogP of -0.71, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-(2-propan-2-yloxycarbonylphenoxy)sulfonylazanide is sourced from PubChem (CID 155544732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).