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

C15H16IN4NaO7S — CID 155536096

IUPACsodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide
SMILESCOc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2OCCI)n1.[Na+]
InChIInChI=1S/C15H17IN4O7S.Na/c1-24-12-9-13(25-2)18-14(17-12)19-15(21)20-28(22,23)27-11-6-4-3-5-10(11)26-8-7-16;/h3-6,9H,7-8H2,1-2H3,(H2,17,18,19,20,21);/q;+1/p-1
InChIKeyQIIYVXAJFZIPDQ-UHFFFAOYSA-M
MW546.28 g/mol
LogP-0.46
Rot. Bonds9

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

sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide (PubChem CID 155536096) has the molecular formula C15H16IN4NaO7S and a molecular weight of 546.28 g/mol. Its IUPAC name is sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide.

Molecular Properties

Compound Namesodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide
PubChem CID155536096
Molecular FormulaC15H16IN4NaO7S
Molecular Weight546.28 g/mol
Exact Mass545.97
IUPAC Namesodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide
SMILESCOc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2OCCI)n1.[Na+]
InChIInChI=1S/C15H17IN4O7S.Na/c1-24-12-9-13(25-2)18-14(17-12)19-15(21)20-28(22,23)27-11-6-4-3-5-10(11)26-8-7-16;/h3-6,9H,7-8H2,1-2H3,(H2,17,18,19,20,21);/q;+1/p-1
InChIKeyQIIYVXAJFZIPDQ-UHFFFAOYSA-M
XLogP-0.46
TPSA140.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.28
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Ethoxysulfuron
CID 3623881
Carbamic acid, N-(4,6-dimethoxy-2-pyrimidinyl)-, phenyl ester
CID 10945667
4-Methoxy-6-phenoxypyrimidin-2-amine
CID 684938
Sodium [2-(2-iodoethoxy)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide
CID 155511344
Sodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoyl]azanide
CID 155512429
Sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide
CID 155512601
Sodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]azanide
CID 155515520
Sodium [2-(2-iodoethoxy)phenoxy]sulfonyl-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azanide
CID 155518044
Sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide
CID 155532883
Sodium (4-bromo-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-chloroethoxy)phenoxy]sulfonylazanide
CID 155544533
Sodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide
CID 155547538
Sodium (4-chloro-6-methylpyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide
CID 155549379

Frequently Asked Questions

What is the IUPAC name of sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide?
The IUPAC name of sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide (CID 155536096) is sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide.
What is the SMILES notation for sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide?
The canonical SMILES for sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide is COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2OCCI)n1.[Na+].
What is the InChIKey of sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide?
The InChIKey is QIIYVXAJFZIPDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17IN4O7S.Na/c1-24-12-9-13(25-2)18-14(17-12)19-15(21)20-28(22,23)27-11-6-4-3-5-10(11)26-8-7-16;/h3-6,9H,7-8H2,1-2H3,(H2,17,18,19,20,21);/q;+1/p-1.
What are the key properties of sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide?
sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide has a molecular weight of 546.28 g/mol, XLogP of -0.46, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide is sourced from PubChem (CID 155536096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).