N-(4-chloro-6-methoxypyrimidin-2-yl)-N'-(2-ethoxycarbonylphenyl)sulfonylcarbamimidate

C15H14ClN4O6S- — CID 162370964

IUPACN-(4-chloro-6-methoxypyrimidin-2-yl)-N'-(2-ethoxycarbonylphenyl)sulfonylcarbamimidate
SMILESCCOC(=O)c1ccccc1S(=O)(=O)/N=C(\[O-])Nc1nc(Cl)cc(OC)n1
InChIInChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)/p-1
InChIKeyNSWAMPCUPHPTTC-UHFFFAOYSA-M
MW413.82 g/mol
LogP0.83
Rot. Bonds6

About N-(4-chloro-6-methoxypyrimidin-2-yl)-N'-(2-ethoxycarbonylphenyl)sulfonylcarbamimidate

N-(4-chloro-6-methoxypyrimidin-2-yl)-N'-(2-ethoxycarbonylphenyl)sulfonylcarbamimidate (PubChem CID 162370964) has the molecular formula C15H14ClN4O6S- and a molecular weight of 413.82 g/mol. Its IUPAC name is N-(4-chloro-6-methoxypyrimidin-2-yl)-N'-(2-ethoxycarbonylphenyl)sulfonylcarbamimidate.

Molecular Properties

Compound NameN-(4-chloro-6-methoxypyrimidin-2-yl)-N'-(2-ethoxycarbonylphenyl)sulfonylcarbamimidate
PubChem CID162370964
Molecular FormulaC15H14ClN4O6S-
Molecular Weight413.82 g/mol
Exact Mass413.03
IUPAC NameN-(4-chloro-6-methoxypyrimidin-2-yl)-N'-(2-ethoxycarbonylphenyl)sulfonylcarbamimidate
SMILESCCOC(=O)c1ccccc1S(=O)(=O)/N=C(\[O-])Nc1nc(Cl)cc(OC)n1
InChIInChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)/p-1
InChIKeyNSWAMPCUPHPTTC-UHFFFAOYSA-M
XLogP0.83
TPSA142.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.82
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 19418320
methyl 2-[[(methoxyamino)-[(4-methoxy-6-methylpyrimidin-2-yl)amino]methylidene]amino]sulfonylbenzoate
CID 54341821
ethyl 2-[(4-fluoro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 14721641
ethyl 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-3-(fluoromethyl)benzoate
CID 54536768
N-(4,6-dimethoxypyrimidin-2-yl)-N'-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]carbamimidate
CID 51380908
sodium (4,6-dimethoxypyrimidin-2-yl)carbamoyl-(2-ethoxycarbonylphenoxy)sulfonylazanide
CID 155567264
N-(4-chloro-6-methoxypyrimidin-2-yl)-2-fluorobenzamide
CID 114052810
methyl 2-[[[(4,6-dimethylpyrimidin-2-yl)amino]-(methoxyamino)methylidene]amino]sulfonylbenzoate
CID 54196366
sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide
CID 155526522
N-(4-chloro-6-methoxypyrimidin-2-yl)-3-methoxy-3-methylbutanamide
CID 114053516
ethyl 2-(ethylsulfamoyl)benzoate
CID 18338374
ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl-pyridin-2-ylsulfamoyl]-1H-pyrazole-4-carboxylate
CID 70472433

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-6-methoxypyrimidin-2-yl)-N'-(2-ethoxycarbonylphenyl)sulfonylcarbamimidate?
The IUPAC name of N-(4-chloro-6-methoxypyrimidin-2-yl)-N'-(2-ethoxycarbonylphenyl)sulfonylcarbamimidate (CID 162370964) is N-(4-chloro-6-methoxypyrimidin-2-yl)-N'-(2-ethoxycarbonylphenyl)sulfonylcarbamimidate.
What is the SMILES notation for N-(4-chloro-6-methoxypyrimidin-2-yl)-N'-(2-ethoxycarbonylphenyl)sulfonylcarbamimidate?
The canonical SMILES for N-(4-chloro-6-methoxypyrimidin-2-yl)-N'-(2-ethoxycarbonylphenyl)sulfonylcarbamimidate is CCOC(=O)c1ccccc1S(=O)(=O)/N=C(\[O-])Nc1nc(Cl)cc(OC)n1.
What is the InChIKey of N-(4-chloro-6-methoxypyrimidin-2-yl)-N'-(2-ethoxycarbonylphenyl)sulfonylcarbamimidate?
The InChIKey is NSWAMPCUPHPTTC-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)/p-1.
What are the key properties of N-(4-chloro-6-methoxypyrimidin-2-yl)-N'-(2-ethoxycarbonylphenyl)sulfonylcarbamimidate?
N-(4-chloro-6-methoxypyrimidin-2-yl)-N'-(2-ethoxycarbonylphenyl)sulfonylcarbamimidate has a molecular weight of 413.82 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-6-methoxypyrimidin-2-yl)-N'-(2-ethoxycarbonylphenyl)sulfonylcarbamimidate is sourced from PubChem (CID 162370964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).