sodium (4-chloro-6-methylpyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide

C14H13ClIN4NaO5S — CID 155549379

IUPACsodium (4-chloro-6-methylpyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide
SMILESCc1cc(Cl)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2OCCI)n1.[Na+]
InChIInChI=1S/C14H14ClIN4O5S.Na/c1-9-8-12(15)18-13(17-9)19-14(21)20-26(22,23)25-11-5-3-2-4-10(11)24-7-6-16;/h2-5,8H,6-7H2,1H3,(H2,17,18,19,20,21);/q;+1/p-1
InChIKeyYHROAISZRDZLGB-UHFFFAOYSA-M
MW534.70 g/mol
LogP0.49
Rot. Bonds7

About sodium (4-chloro-6-methylpyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide

sodium (4-chloro-6-methylpyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide (PubChem CID 155549379) has the molecular formula C14H13ClIN4NaO5S and a molecular weight of 534.70 g/mol. Its IUPAC name is sodium (4-chloro-6-methylpyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide.

Molecular Properties

Compound Namesodium (4-chloro-6-methylpyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide
PubChem CID155549379
Molecular FormulaC14H13ClIN4NaO5S
Molecular Weight534.70 g/mol
Exact Mass533.92
IUPAC Namesodium (4-chloro-6-methylpyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide
SMILESCc1cc(Cl)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2OCCI)n1.[Na+]
InChIInChI=1S/C14H14ClIN4O5S.Na/c1-9-8-12(15)18-13(17-9)19-14(21)20-26(22,23)25-11-5-3-2-4-10(11)24-7-6-16;/h2-5,8H,6-7H2,1H3,(H2,17,18,19,20,21);/q;+1/p-1
InChIKeyYHROAISZRDZLGB-UHFFFAOYSA-M
XLogP0.49
TPSA121.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.70
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (4-chloro-6-methylpyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide?
The IUPAC name of sodium (4-chloro-6-methylpyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide (CID 155549379) is sodium (4-chloro-6-methylpyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide.
What is the SMILES notation for sodium (4-chloro-6-methylpyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide?
The canonical SMILES for sodium (4-chloro-6-methylpyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide is Cc1cc(Cl)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2OCCI)n1.[Na+].
What is the InChIKey of sodium (4-chloro-6-methylpyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide?
The InChIKey is YHROAISZRDZLGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14ClIN4O5S.Na/c1-9-8-12(15)18-13(17-9)19-14(21)20-26(22,23)25-11-5-3-2-4-10(11)24-7-6-16;/h2-5,8H,6-7H2,1H3,(H2,17,18,19,20,21);/q;+1/p-1.
What are the key properties of sodium (4-chloro-6-methylpyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide?
sodium (4-chloro-6-methylpyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide has a molecular weight of 534.70 g/mol, XLogP of 0.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-chloro-6-methylpyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxy)phenoxy]sulfonylazanide is sourced from PubChem (CID 155549379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).