N-[2-(3-hydroxyphenyl)pyrimidin-5-yl]-3-methylsulfonyl-5-nitrobenzamide

C18H14N4O6S — CID 56522052

IUPACN-[2-(3-hydroxyphenyl)pyrimidin-5-yl]-3-methylsulfonyl-5-nitrobenzamide
SMILESCS(=O)(=O)c1cc(C(=O)Nc2cnc(-c3cccc(O)c3)nc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H14N4O6S/c1-29(27,28)16-7-12(5-14(8-16)22(25)26)18(24)21-13-9-19-17(20-10-13)11-3-2-4-15(23)6-11/h2-10,23H,1H3,(H,21,24)
InChIKeyLZTZLEXLXDIMJL-UHFFFAOYSA-N
MW414.40 g/mol
LogP2.41
Rot. Bonds5

About N-[2-(3-hydroxyphenyl)pyrimidin-5-yl]-3-methylsulfonyl-5-nitrobenzamide

N-[2-(3-hydroxyphenyl)pyrimidin-5-yl]-3-methylsulfonyl-5-nitrobenzamide (PubChem CID 56522052) has the molecular formula C18H14N4O6S and a molecular weight of 414.40 g/mol. Its IUPAC name is N-[2-(3-hydroxyphenyl)pyrimidin-5-yl]-3-methylsulfonyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3-hydroxyphenyl)pyrimidin-5-yl]-3-methylsulfonyl-5-nitrobenzamide
PubChem CID56522052
Molecular FormulaC18H14N4O6S
Molecular Weight414.40 g/mol
Exact Mass414.06
IUPAC NameN-[2-(3-hydroxyphenyl)pyrimidin-5-yl]-3-methylsulfonyl-5-nitrobenzamide
SMILESCS(=O)(=O)c1cc(C(=O)Nc2cnc(-c3cccc(O)c3)nc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H14N4O6S/c1-29(27,28)16-7-12(5-14(8-16)22(25)26)18(24)21-13-9-19-17(20-10-13)11-3-2-4-15(23)6-11/h2-10,23H,1H3,(H,21,24)
InChIKeyLZTZLEXLXDIMJL-UHFFFAOYSA-N
XLogP2.41
TPSA152.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

3-methylsulfonyl-5-nitro-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 47883641
N-(2-ethyl-6-methylphenyl)-3-methylsulfonyl-5-nitrobenzamide
CID 47076563
N-[4-(tert-butylcarbamoyl)phenyl]-3-methylsulfonyl-5-nitrobenzamide
CID 47852112
N-(2-methoxy-3-pyridinyl)-3-methylsulfonyl-5-nitrobenzamide
CID 47856433
N-[2-(3-hydroxyphenyl)pyrimidin-5-yl]-1-methylpyrrole-2-carboxamide
CID 75436300
N-[2-(methylamino)ethyl]-3-methylsulfonyl-5-nitrobenzamide
CID 119504304
N-[(6-methyl-2-pyridinyl)methyl]-3-methylsulfonyl-5-nitrobenzamide
CID 47893030
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylsulfonyl-5-nitrobenzamide
CID 47892621
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
N-(2,5-diethoxyphenyl)-3-methylsulfonyl-5-nitrobenzamide
CID 47847842
N-[3-(6-methylsulfonylpyridazin-3-yl)phenyl]-3-nitrobenzamide
CID 26841756
N-[2-(3-hydroxyphenyl)pyrimidin-5-yl]-3,7-dimethyl-1-benzofuran-2-carboxamide
CID 56522299

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxyphenyl)pyrimidin-5-yl]-3-methylsulfonyl-5-nitrobenzamide?
The IUPAC name of N-[2-(3-hydroxyphenyl)pyrimidin-5-yl]-3-methylsulfonyl-5-nitrobenzamide (CID 56522052) is N-[2-(3-hydroxyphenyl)pyrimidin-5-yl]-3-methylsulfonyl-5-nitrobenzamide.
What is the SMILES notation for N-[2-(3-hydroxyphenyl)pyrimidin-5-yl]-3-methylsulfonyl-5-nitrobenzamide?
The canonical SMILES for N-[2-(3-hydroxyphenyl)pyrimidin-5-yl]-3-methylsulfonyl-5-nitrobenzamide is CS(=O)(=O)c1cc(C(=O)Nc2cnc(-c3cccc(O)c3)nc2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(3-hydroxyphenyl)pyrimidin-5-yl]-3-methylsulfonyl-5-nitrobenzamide?
The InChIKey is LZTZLEXLXDIMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O6S/c1-29(27,28)16-7-12(5-14(8-16)22(25)26)18(24)21-13-9-19-17(20-10-13)11-3-2-4-15(23)6-11/h2-10,23H,1H3,(H,21,24).
What are the key properties of N-[2-(3-hydroxyphenyl)pyrimidin-5-yl]-3-methylsulfonyl-5-nitrobenzamide?
N-[2-(3-hydroxyphenyl)pyrimidin-5-yl]-3-methylsulfonyl-5-nitrobenzamide has a molecular weight of 414.40 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxyphenyl)pyrimidin-5-yl]-3-methylsulfonyl-5-nitrobenzamide is sourced from PubChem (CID 56522052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).