sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-(2-phenoxycarbonylphenoxy)sulfonylazanide

C19H14ClN4NaO7S — CID 155562535

IUPACsodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-(2-phenoxycarbonylphenoxy)sulfonylazanide
SMILESCOc1cc(Cl)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)Oc2ccccc2)n1.[Na+]
InChIInChI=1S/C19H15ClN4O7S.Na/c1-29-16-11-15(20)21-18(22-16)23-19(26)24-32(27,28)31-14-10-6-5-9-13(14)17(25)30-12-7-3-2-4-8-12;/h2-11H,1H3,(H2,21,22,23,24,26);/q;+1/p-1
InChIKeyPFSFWLDYSOXVAZ-UHFFFAOYSA-M
MW500.85 g/mol
LogP0.59
Rot. Bonds7

About sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-(2-phenoxycarbonylphenoxy)sulfonylazanide

sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-(2-phenoxycarbonylphenoxy)sulfonylazanide (PubChem CID 155562535) has the molecular formula C19H14ClN4NaO7S and a molecular weight of 500.85 g/mol. Its IUPAC name is sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-(2-phenoxycarbonylphenoxy)sulfonylazanide.

Molecular Properties

Compound Namesodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-(2-phenoxycarbonylphenoxy)sulfonylazanide
PubChem CID155562535
Molecular FormulaC19H14ClN4NaO7S
Molecular Weight500.85 g/mol
Exact Mass500.02
IUPAC Namesodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-(2-phenoxycarbonylphenoxy)sulfonylazanide
SMILESCOc1cc(Cl)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)Oc2ccccc2)n1.[Na+]
InChIInChI=1S/C19H15ClN4O7S.Na/c1-29-16-11-15(20)21-18(22-16)23-19(26)24-32(27,28)31-14-10-6-5-9-13(14)17(25)30-12-7-3-2-4-8-12;/h2-11H,1H3,(H2,21,22,23,24,26);/q;+1/p-1
InChIKeyPFSFWLDYSOXVAZ-UHFFFAOYSA-M
XLogP0.59
TPSA147.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.85
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide
CID 155526522
sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-(2-ethoxycarbonylphenoxy)sulfonylazanide
CID 155567264
phenyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
CID 155521795
N-(4-chloro-6-methoxypyrimidin-2-yl)-2-fluorobenzamide
CID 114052810
2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 19418320
phenyl N-(4-ethyl-6-methoxypyrimidin-2-yl)carbamate
CID 21467947
N-(4-chloro-6-methoxypyrimidin-2-yl)-N'-(2-ethoxycarbonylphenyl)sulfonylcarbamimidate
CID 162370964
phenyl N-(4-chloro-6-methoxypyrimidin-2-yl)-N-phenoxycarbonylcarbamate
CID 46184507
2,2,2-trifluoroethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
CID 15616174
propyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
CID 155546841
2-[1-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]ethyl benzoate
CID 174283635
N-(4-chloro-6-methoxypyrimidin-2-yl)-3-methylbenzamide
CID 114053555

Frequently Asked Questions

What is the IUPAC name of sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-(2-phenoxycarbonylphenoxy)sulfonylazanide?
The IUPAC name of sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-(2-phenoxycarbonylphenoxy)sulfonylazanide (CID 155562535) is sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-(2-phenoxycarbonylphenoxy)sulfonylazanide.
What is the SMILES notation for sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-(2-phenoxycarbonylphenoxy)sulfonylazanide?
The canonical SMILES for sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-(2-phenoxycarbonylphenoxy)sulfonylazanide is COc1cc(Cl)nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2C(=O)Oc2ccccc2)n1.[Na+].
What is the InChIKey of sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-(2-phenoxycarbonylphenoxy)sulfonylazanide?
The InChIKey is PFSFWLDYSOXVAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15ClN4O7S.Na/c1-29-16-11-15(20)21-18(22-16)23-19(26)24-32(27,28)31-14-10-6-5-9-13(14)17(25)30-12-7-3-2-4-8-12;/h2-11H,1H3,(H2,21,22,23,24,26);/q;+1/p-1.
What are the key properties of sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-(2-phenoxycarbonylphenoxy)sulfonylazanide?
sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-(2-phenoxycarbonylphenoxy)sulfonylazanide has a molecular weight of 500.85 g/mol, XLogP of 0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-(2-phenoxycarbonylphenoxy)sulfonylazanide is sourced from PubChem (CID 155562535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).