sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide

C15H11ClF3N4NaO7S — CID 155517707

IUPACsodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide
SMILESCOc1cc(Cl)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OCC(F)(F)F)n1.[Na+]
InChIInChI=1S/C15H12ClF3N4O7S.Na/c1-28-11-6-10(16)20-13(21-11)22-14(25)23-31(26,27)30-9-5-3-2-4-8(9)12(24)29-7-15(17,18)19;/h2-6H,7H2,1H3,(H2,20,21,22,23,25);/q;+1/p-1
InChIKeyBPINGMUFKRZSOK-UHFFFAOYSA-M
MW506.78 g/mol
LogP0.09
Rot. Bonds7

About sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide

sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide (PubChem CID 155517707) has the molecular formula C15H11ClF3N4NaO7S and a molecular weight of 506.78 g/mol. Its IUPAC name is sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide.

Molecular Properties

Compound Namesodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide
PubChem CID155517707
Molecular FormulaC15H11ClF3N4NaO7S
Molecular Weight506.78 g/mol
Exact Mass505.99
IUPAC Namesodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide
SMILESCOc1cc(Cl)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OCC(F)(F)F)n1.[Na+]
InChIInChI=1S/C15H12ClF3N4O7S.Na/c1-28-11-6-10(16)20-13(21-11)22-14(25)23-31(26,27)30-9-5-3-2-4-8(9)12(24)29-7-15(17,18)19;/h2-6H,7H2,1H3,(H2,20,21,22,23,25);/q;+1/p-1
InChIKeyBPINGMUFKRZSOK-UHFFFAOYSA-M
XLogP0.09
TPSA147.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.78
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide?
The IUPAC name of sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide (CID 155517707) is sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide.
What is the SMILES notation for sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide?
The canonical SMILES for sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide is COc1cc(Cl)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OCC(F)(F)F)n1.[Na+].
What is the InChIKey of sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide?
The InChIKey is BPINGMUFKRZSOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12ClF3N4O7S.Na/c1-28-11-6-10(16)20-13(21-11)22-14(25)23-31(26,27)30-9-5-3-2-4-8(9)12(24)29-7-15(17,18)19;/h2-6H,7H2,1H3,(H2,20,21,22,23,25);/q;+1/p-1.
What are the key properties of sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide?
sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide has a molecular weight of 506.78 g/mol, XLogP of 0.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide is sourced from PubChem (CID 155517707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).