sodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide

C14H13ClIN4NaO6S — CID 155547538

IUPACsodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide
SMILESCOc1cc(I)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2OCCCl)n1.[Na+]
InChIInChI=1S/C14H14ClIN4O6S.Na/c1-24-12-8-11(16)17-13(18-12)19-14(21)20-27(22,23)26-10-5-3-2-4-9(10)25-7-6-15;/h2-5,8H,6-7H2,1H3,(H2,17,18,19,20,21);/q;+1/p-1
InChIKeyFHZFZWBOTJOEFJ-UHFFFAOYSA-M
MW550.69 g/mol
LogP-0.06
Rot. Bonds8

About sodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide

sodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide (PubChem CID 155547538) has the molecular formula C14H13ClIN4NaO6S and a molecular weight of 550.69 g/mol. Its IUPAC name is sodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide.

Molecular Properties

Compound Namesodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide
PubChem CID155547538
Molecular FormulaC14H13ClIN4NaO6S
Molecular Weight550.69 g/mol
Exact Mass549.92
IUPAC Namesodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide
SMILESCOc1cc(I)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2OCCCl)n1.[Na+]
InChIInChI=1S/C14H14ClIN4O6S.Na/c1-24-12-8-11(16)17-13(18-12)19-14(21)20-27(22,23)26-10-5-3-2-4-9(10)25-7-6-15;/h2-5,8H,6-7H2,1H3,(H2,17,18,19,20,21);/q;+1/p-1
InChIKeyFHZFZWBOTJOEFJ-UHFFFAOYSA-M
XLogP-0.06
TPSA130.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.69
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide?
The IUPAC name of sodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide (CID 155547538) is sodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide.
What is the SMILES notation for sodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide?
The canonical SMILES for sodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide is COc1cc(I)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2OCCCl)n1.[Na+].
What is the InChIKey of sodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide?
The InChIKey is FHZFZWBOTJOEFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14ClIN4O6S.Na/c1-24-12-8-11(16)17-13(18-12)19-14(21)20-27(22,23)26-10-5-3-2-4-9(10)25-7-6-15;/h2-5,8H,6-7H2,1H3,(H2,17,18,19,20,21);/q;+1/p-1.
What are the key properties of sodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide?
sodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide has a molecular weight of 550.69 g/mol, XLogP of -0.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-(2-chloroethoxy)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide is sourced from PubChem (CID 155547538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).