ethyl 2-[(4-fluoro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate

C15H14FN5O8S — CID 3094128

IUPACethyl 2-[(4-fluoro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(=O)Nc1nc(F)cc(OC)n1
InChIInChI=1S/C15H14FN5O8S/c1-3-29-13(22)9-5-4-8(21(24)25)6-10(9)30(26,27)20-15(23)19-14-17-11(16)7-12(18-14)28-2/h4-7H,3H2,1-2H3,(H2,17,18,19,20,23)
InChIKeyBGZNMRNWNNKLOU-UHFFFAOYSA-N
MW443.37 g/mol
LogP1.22
Rot. Bonds7

About ethyl 2-[(4-fluoro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate

ethyl 2-[(4-fluoro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate (PubChem CID 3094128) has the molecular formula C15H14FN5O8S and a molecular weight of 443.37 g/mol. Its IUPAC name is ethyl 2-[(4-fluoro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-[(4-fluoro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate
PubChem CID3094128
Molecular FormulaC15H14FN5O8S
Molecular Weight443.37 g/mol
Exact Mass443.05
IUPAC Nameethyl 2-[(4-fluoro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(=O)Nc1nc(F)cc(OC)n1
InChIInChI=1S/C15H14FN5O8S/c1-3-29-13(22)9-5-4-8(21(24)25)6-10(9)30(26,27)20-15(23)19-14-17-11(16)7-12(18-14)28-2/h4-7H,3H2,1-2H3,(H2,17,18,19,20,23)
InChIKeyBGZNMRNWNNKLOU-UHFFFAOYSA-N
XLogP1.22
TPSA179.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-4-nitrobenzamide;ethyl acetate
CID 160951420
ethyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 21473150
ethyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
CID 13364395
ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate
CID 135043789
methyl 2-(tert-butylsulfamoyl)-4-nitrobenzoate
CID 15240542
ethyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-(pyridin-2-ylmethyl)pyrazole-4-carboxylate
CID 19839496
5-(bromomethyl)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 19819265
2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 19418320
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-1-hydroxyethyl)phenyl]sulfonylurea
CID 18934187
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
CID 162132016
N-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2,2,2-trifluoroacetamide
CID 3641925

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-fluoro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate?
The IUPAC name of ethyl 2-[(4-fluoro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate (CID 3094128) is ethyl 2-[(4-fluoro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate.
What is the SMILES notation for ethyl 2-[(4-fluoro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate?
The canonical SMILES for ethyl 2-[(4-fluoro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate is CCOC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(=O)Nc1nc(F)cc(OC)n1.
What is the InChIKey of ethyl 2-[(4-fluoro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate?
The InChIKey is BGZNMRNWNNKLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O8S/c1-3-29-13(22)9-5-4-8(21(24)25)6-10(9)30(26,27)20-15(23)19-14-17-11(16)7-12(18-14)28-2/h4-7H,3H2,1-2H3,(H2,17,18,19,20,23).
What are the key properties of ethyl 2-[(4-fluoro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate?
ethyl 2-[(4-fluoro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate has a molecular weight of 443.37 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-fluoro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-nitrobenzoate is sourced from PubChem (CID 3094128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).