sodium;2-(5-chloroquinolin-8-yl)oxyacetic acid;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide

C25H21ClIN6NaO9S — CID 87380028

IUPACsodium;2-(5-chloroquinolin-8-yl)oxyacetic acid;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide
SMILESCOC(=O)c1ccc(I)cc1S(=O)(=O)[N-]C(=O)Nc1nc(C)nc(OC)n1.O=C(O)COc1ccc(Cl)c2cccnc12.[Na+]
InChIInChI=1S/C14H14IN5O6S.C11H8ClNO3.Na/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2;12-8-3-4-9(16-6-10(14)15)11-7(8)2-1-5-13-11;/h4-6H,1-3H3,(H2,16,17,18,19,20,22);1-5H,6H2,(H,14,15);/q;;+1/p-1
InChIKeyVPAOYBYFAHXDMD-UHFFFAOYSA-M
MW766.89 g/mol
LogP1.23
Rot. Bonds8

About sodium;2-(5-chloroquinolin-8-yl)oxyacetic acid;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide

sodium;2-(5-chloroquinolin-8-yl)oxyacetic acid;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide (PubChem CID 87380028) has the molecular formula C25H21ClIN6NaO9S and a molecular weight of 766.89 g/mol. Its IUPAC name is sodium;2-(5-chloroquinolin-8-yl)oxyacetic acid;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide.

Molecular Properties

Compound Namesodium;2-(5-chloroquinolin-8-yl)oxyacetic acid;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide
PubChem CID87380028
Molecular FormulaC25H21ClIN6NaO9S
Molecular Weight766.89 g/mol
Exact Mass765.97
IUPAC Namesodium;2-(5-chloroquinolin-8-yl)oxyacetic acid;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide
SMILESCOC(=O)c1ccc(I)cc1S(=O)(=O)[N-]C(=O)Nc1nc(C)nc(OC)n1.O=C(O)COc1ccc(Cl)c2cccnc12.[Na+]
InChIInChI=1S/C14H14IN5O6S.C11H8ClNO3.Na/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2;12-8-3-4-9(16-6-10(14)15)11-7(8)2-1-5-13-11;/h4-6H,1-3H3,(H2,16,17,18,19,20,22);1-5H,6H2,(H,14,15);/q;;+1/p-1
InChIKeyVPAOYBYFAHXDMD-UHFFFAOYSA-M
XLogP1.23
TPSA210.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.89
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;2-(5-chloroquinolin-8-yl)oxyacetic acid;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide?
The IUPAC name of sodium;2-(5-chloroquinolin-8-yl)oxyacetic acid;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide (CID 87380028) is sodium;2-(5-chloroquinolin-8-yl)oxyacetic acid;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide.
What is the SMILES notation for sodium;2-(5-chloroquinolin-8-yl)oxyacetic acid;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide?
The canonical SMILES for sodium;2-(5-chloroquinolin-8-yl)oxyacetic acid;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide is COC(=O)c1ccc(I)cc1S(=O)(=O)[N-]C(=O)Nc1nc(C)nc(OC)n1.O=C(O)COc1ccc(Cl)c2cccnc12.[Na+].
What is the InChIKey of sodium;2-(5-chloroquinolin-8-yl)oxyacetic acid;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide?
The InChIKey is VPAOYBYFAHXDMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14IN5O6S.C11H8ClNO3.Na/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2;12-8-3-4-9(16-6-10(14)15)11-7(8)2-1-5-13-11;/h4-6H,1-3H3,(H2,16,17,18,19,20,22);1-5H,6H2,(H,14,15);/q;;+1/p-1.
What are the key properties of sodium;2-(5-chloroquinolin-8-yl)oxyacetic acid;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide?
sodium;2-(5-chloroquinolin-8-yl)oxyacetic acid;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide has a molecular weight of 766.89 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(5-chloroquinolin-8-yl)oxyacetic acid;(5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide is sourced from PubChem (CID 87380028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).