[2-(2-chloroethoxy)phenyl] N-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamate

C14H14ClIN4O6S — CID 155547539

IUPAC[2-(2-chloroethoxy)phenyl] N-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamate
SMILESCOc1cc(I)nc(NC(=O)NS(=O)(=O)Oc2ccccc2OCCCl)n1
InChIInChI=1S/C14H14ClIN4O6S/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)
InChIKeyJQZIKCBILMKPNP-UHFFFAOYSA-N
MW528.71 g/mol
LogP2.15
Rot. Bonds8

About [2-(2-chloroethoxy)phenyl] N-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamate

[2-(2-chloroethoxy)phenyl] N-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamate (PubChem CID 155547539) has the molecular formula C14H14ClIN4O6S and a molecular weight of 528.71 g/mol. Its IUPAC name is [2-(2-chloroethoxy)phenyl] N-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamate.

Molecular Properties

Compound Name[2-(2-chloroethoxy)phenyl] N-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamate
PubChem CID155547539
Molecular FormulaC14H14ClIN4O6S
Molecular Weight528.71 g/mol
Exact Mass527.94
IUPAC Name[2-(2-chloroethoxy)phenyl] N-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamate
SMILESCOc1cc(I)nc(NC(=O)NS(=O)(=O)Oc2ccccc2OCCCl)n1
InChIInChI=1S/C14H14ClIN4O6S/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)
InChIKeyJQZIKCBILMKPNP-UHFFFAOYSA-N
XLogP2.15
TPSA128.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.71
LogP ≤ 52.15
H-Bond Donors ≤ 52
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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Related Compounds

(2-ethoxyphenyl) N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]sulfamate
CID 20762994
propyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
CID 155546841
phenyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
CID 155521795
2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
CID 15616174
(2-ethoxyphenoxy)sulfonyl N-(4,6-dimethoxypyrimidin-2-yl)carbamate
CID 142770123
1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 173067641
1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide
CID 67709902
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(methylsulfanylmethyl)phenyl]sulfonylurea
CID 13057427
1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-prop-2-ynoxyphenyl)sulfonylurea
CID 13472956
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-6-methoxypyridine-3-carboxylic acid
CID 21273967
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylphenyl)sulfonylurea
CID 154343693
1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea
CID 19607508

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroethoxy)phenyl] N-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamate?
The IUPAC name of [2-(2-chloroethoxy)phenyl] N-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamate (CID 155547539) is [2-(2-chloroethoxy)phenyl] N-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamate.
What is the SMILES notation for [2-(2-chloroethoxy)phenyl] N-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamate?
The canonical SMILES for [2-(2-chloroethoxy)phenyl] N-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamate is COc1cc(I)nc(NC(=O)NS(=O)(=O)Oc2ccccc2OCCCl)n1.
What is the InChIKey of [2-(2-chloroethoxy)phenyl] N-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamate?
The InChIKey is JQZIKCBILMKPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClIN4O6S/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).
What are the key properties of [2-(2-chloroethoxy)phenyl] N-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamate?
[2-(2-chloroethoxy)phenyl] N-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamate has a molecular weight of 528.71 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroethoxy)phenyl] N-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamate is sourced from PubChem (CID 155547539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).