N-[3-(6-methylsulfonylpyridazin-3-yl)phenyl]-3-nitrobenzamide

C18H14N4O5S — CID 26841756

IUPACN-[3-(6-methylsulfonylpyridazin-3-yl)phenyl]-3-nitrobenzamide
SMILESCS(=O)(=O)c1ccc(-c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)nn1
InChIInChI=1S/C18H14N4O5S/c1-28(26,27)17-9-8-16(20-21-17)12-4-2-6-14(10-12)19-18(23)13-5-3-7-15(11-13)22(24)25/h2-11H,1H3,(H,19,23)
InChIKeyKPDPCRNBRUPLIP-UHFFFAOYSA-N
MW398.40 g/mol
LogP2.71
Rot. Bonds5

About N-[3-(6-methylsulfonylpyridazin-3-yl)phenyl]-3-nitrobenzamide

N-[3-(6-methylsulfonylpyridazin-3-yl)phenyl]-3-nitrobenzamide (PubChem CID 26841756) has the molecular formula C18H14N4O5S and a molecular weight of 398.40 g/mol. Its IUPAC name is N-[3-(6-methylsulfonylpyridazin-3-yl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(6-methylsulfonylpyridazin-3-yl)phenyl]-3-nitrobenzamide
PubChem CID26841756
Molecular FormulaC18H14N4O5S
Molecular Weight398.40 g/mol
Exact Mass398.07
IUPAC NameN-[3-(6-methylsulfonylpyridazin-3-yl)phenyl]-3-nitrobenzamide
SMILESCS(=O)(=O)c1ccc(-c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)nn1
InChIInChI=1S/C18H14N4O5S/c1-28(26,27)17-9-8-16(20-21-17)12-4-2-6-14(10-12)19-18(23)13-5-3-7-15(11-13)22(24)25/h2-11H,1H3,(H,19,23)
InChIKeyKPDPCRNBRUPLIP-UHFFFAOYSA-N
XLogP2.71
TPSA132.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[3-(6-methoxypyridazin-3-yl)phenyl]-3-nitrobenzamide
CID 7422510
3-nitro-N-[3-(2H-tetrazol-5-yl)phenyl]benzamide
CID 17163937
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
2,2,2-trifluoro-N-[3-(6-methylsulfonylpyridazin-3-yl)phenyl]acetamide
CID 18567784
3-[(3-nitrobenzoyl)amino]benzamide
CID 25431511
propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate
CID 23849037
N-[3-(3-nitrophenyl)phenyl]pyridine-4-carboxamide
CID 110444896
N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzamide
CID 9093681
2-ethoxy-N-[3-(6-methylsulfonylpyridazin-3-yl)phenyl]pyridine-3-carboxamide
CID 16799435
N-[3-(6-methylsulfonylpyridazin-3-yl)phenyl]methanesulfonamide
CID 26842222
N-[3-(6-ethylsulfonylpyridazin-3-yl)phenyl]-3,4-dimethylbenzamide
CID 26841794
N-(3-nitrophenyl)-3-(propan-2-ylsulfonylamino)benzamide
CID 13321986

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-methylsulfonylpyridazin-3-yl)phenyl]-3-nitrobenzamide?
The IUPAC name of N-[3-(6-methylsulfonylpyridazin-3-yl)phenyl]-3-nitrobenzamide (CID 26841756) is N-[3-(6-methylsulfonylpyridazin-3-yl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-(6-methylsulfonylpyridazin-3-yl)phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-(6-methylsulfonylpyridazin-3-yl)phenyl]-3-nitrobenzamide is CS(=O)(=O)c1ccc(-c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)nn1.
What is the InChIKey of N-[3-(6-methylsulfonylpyridazin-3-yl)phenyl]-3-nitrobenzamide?
The InChIKey is KPDPCRNBRUPLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O5S/c1-28(26,27)17-9-8-16(20-21-17)12-4-2-6-14(10-12)19-18(23)13-5-3-7-15(11-13)22(24)25/h2-11H,1H3,(H,19,23).
What are the key properties of N-[3-(6-methylsulfonylpyridazin-3-yl)phenyl]-3-nitrobenzamide?
N-[3-(6-methylsulfonylpyridazin-3-yl)phenyl]-3-nitrobenzamide has a molecular weight of 398.40 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-methylsulfonylpyridazin-3-yl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 26841756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).