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

C15H13ClIN4NaO7S — CID 155524216

IUPACsodium [2-(2-chloroethoxycarbonyl)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide
SMILESCOc1cc(I)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OCCCl)n1.[Na+]
InChIInChI=1S/C15H14ClIN4O7S.Na/c1-26-12-8-11(17)18-14(19-12)20-15(23)21-29(24,25)28-10-5-3-2-4-9(10)13(22)27-7-6-16;/h2-5,8H,6-7H2,1H3,(H2,18,19,20,21,23);/q;+1/p-1
InChIKeyWLYKFQRDHXXIFU-UHFFFAOYSA-M
MW578.70 g/mol
LogP-0.28
Rot. Bonds8

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

sodium [2-(2-chloroethoxycarbonyl)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide (PubChem CID 155524216) has the molecular formula C15H13ClIN4NaO7S and a molecular weight of 578.70 g/mol. Its IUPAC name is sodium [2-(2-chloroethoxycarbonyl)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide.

Molecular Properties

Compound Namesodium [2-(2-chloroethoxycarbonyl)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide
PubChem CID155524216
Molecular FormulaC15H13ClIN4NaO7S
Molecular Weight578.70 g/mol
Exact Mass577.91
IUPAC Namesodium [2-(2-chloroethoxycarbonyl)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide
SMILESCOc1cc(I)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OCCCl)n1.[Na+]
InChIInChI=1S/C15H14ClIN4O7S.Na/c1-26-12-8-11(17)18-14(19-12)20-15(23)21-29(24,25)28-10-5-3-2-4-9(10)13(22)27-7-6-16;/h2-5,8H,6-7H2,1H3,(H2,18,19,20,21,23);/q;+1/p-1
InChIKeyWLYKFQRDHXXIFU-UHFFFAOYSA-M
XLogP-0.28
TPSA147.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 5-0.28
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'}

Analyze sodium [2-(2-chloroethoxycarbonyl)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium [2-(2-chloroethoxycarbonyl)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide?
The IUPAC name of sodium [2-(2-chloroethoxycarbonyl)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide (CID 155524216) is sodium [2-(2-chloroethoxycarbonyl)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide.
What is the SMILES notation for sodium [2-(2-chloroethoxycarbonyl)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide?
The canonical SMILES for sodium [2-(2-chloroethoxycarbonyl)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide is COc1cc(I)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)OCCCl)n1.[Na+].
What is the InChIKey of sodium [2-(2-chloroethoxycarbonyl)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide?
The InChIKey is WLYKFQRDHXXIFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14ClIN4O7S.Na/c1-26-12-8-11(17)18-14(19-12)20-15(23)21-29(24,25)28-10-5-3-2-4-9(10)13(22)27-7-6-16;/h2-5,8H,6-7H2,1H3,(H2,18,19,20,21,23);/q;+1/p-1.
What are the key properties of sodium [2-(2-chloroethoxycarbonyl)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide?
sodium [2-(2-chloroethoxycarbonyl)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide has a molecular weight of 578.70 g/mol, XLogP of -0.28, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-(2-chloroethoxycarbonyl)phenoxy]sulfonyl-[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]azanide is sourced from PubChem (CID 155524216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).