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

C16H14F3N4NaO8S — CID 155520517

IUPACsodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide
SMILESCOc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OCC(F)(F)F)n1.[Na+]
InChIInChI=1S/C16H15F3N4O8S.Na/c1-28-11-7-12(29-2)21-14(20-11)22-15(25)23-32(26,27)31-10-6-4-3-5-9(10)13(24)30-8-16(17,18)19;/h3-7H,8H2,1-2H3,(H2,20,21,22,23,25);/q;+1/p-1
InChIKeyICQYJKHMPFUHGK-UHFFFAOYSA-M
MW502.36 g/mol
LogP-0.55
Rot. Bonds8

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

sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide (PubChem CID 155520517) has the molecular formula C16H14F3N4NaO8S and a molecular weight of 502.36 g/mol. Its IUPAC name is sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide.

Molecular Properties

Compound Namesodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide
PubChem CID155520517
Molecular FormulaC16H14F3N4NaO8S
Molecular Weight502.36 g/mol
Exact Mass502.04
IUPAC Namesodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide
SMILESCOc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OCC(F)(F)F)n1.[Na+]
InChIInChI=1S/C16H15F3N4O8S.Na/c1-28-11-7-12(29-2)21-14(20-11)22-15(25)23-32(26,27)31-10-6-4-3-5-9(10)13(24)30-8-16(17,18)19;/h3-7H,8H2,1-2H3,(H2,20,21,22,23,25);/q;+1/p-1
InChIKeyICQYJKHMPFUHGK-UHFFFAOYSA-M
XLogP-0.55
TPSA157.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.36
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

Primisulfuron-methyl
CID 101525
Bensulfuron-methyl
CID 54960
Bispyribac-sodium
CID 23682789
Benzaldehyde, 2-[(4,6-dimethoxy-2-pyrimidinyl)oxy]-
CID 820623
2-((4,6-Dimethoxypyrimidin-2-yl)oxy)benzoic acid
CID 184185
Methyl 2-[(4-chloro-6-methoxy-2-pyrimidinyl)oxy]benzoate
CID 850265
4-Methylphenyl 2-[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate
CID 1020609
Sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-(2-ethoxycarbonylphenoxy)sulfonylazanide
CID 155510733
Sodium (2-ethoxycarbonylphenoxy)sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide
CID 155512692
Sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-(2-methoxycarbonylphenoxy)sulfonylazanide
CID 155516378
Sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide
CID 155517707
Sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide
CID 155519314

Frequently Asked Questions

What is the IUPAC name of sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide?
The IUPAC name of sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide (CID 155520517) is sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide.
What is the SMILES notation for sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide?
The canonical SMILES for sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide is COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OCC(F)(F)F)n1.[Na+].
What is the InChIKey of sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide?
The InChIKey is ICQYJKHMPFUHGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15F3N4O8S.Na/c1-28-11-7-12(29-2)21-14(20-11)22-15(25)23-32(26,27)31-10-6-4-3-5-9(10)13(24)30-8-16(17,18)19;/h3-7H,8H2,1-2H3,(H2,20,21,22,23,25);/q;+1/p-1.
What are the key properties of sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide?
sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide has a molecular weight of 502.36 g/mol, XLogP of -0.55, 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-(2,2,2-trifluoroethoxycarbonyl)phenoxy]sulfonylazanide is sourced from PubChem (CID 155520517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).