N-(benzenesulfonyl)-N-(4-methoxyphenyl)-3,5-dinitrobenzamide

C20H15N3O8S — CID 19210794

IUPACN-(benzenesulfonyl)-N-(4-methoxyphenyl)-3,5-dinitrobenzamide
SMILESCOc1ccc(N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H15N3O8S/c1-31-18-9-7-15(8-10-18)21(32(29,30)19-5-3-2-4-6-19)20(24)14-11-16(22(25)26)13-17(12-14)23(27)28/h2-13H,1H3
InChIKeyQESLNGJMSDQSQS-UHFFFAOYSA-N
MW457.42 g/mol
LogP3.55
Rot. Bonds7

About N-(benzenesulfonyl)-N-(4-methoxyphenyl)-3,5-dinitrobenzamide

N-(benzenesulfonyl)-N-(4-methoxyphenyl)-3,5-dinitrobenzamide (PubChem CID 19210794) has the molecular formula C20H15N3O8S and a molecular weight of 457.42 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-(4-methoxyphenyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N-(4-methoxyphenyl)-3,5-dinitrobenzamide
PubChem CID19210794
Molecular FormulaC20H15N3O8S
Molecular Weight457.42 g/mol
Exact Mass457.06
IUPAC NameN-(benzenesulfonyl)-N-(4-methoxyphenyl)-3,5-dinitrobenzamide
SMILESCOc1ccc(N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H15N3O8S/c1-31-18-9-7-15(8-10-18)21(32(29,30)19-5-3-2-4-6-19)20(24)14-11-16(22(25)26)13-17(12-14)23(27)28/h2-13H,1H3
InChIKeyQESLNGJMSDQSQS-UHFFFAOYSA-N
XLogP3.55
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
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

N-(benzenesulfonyl)-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19210790
N-(benzenesulfonyl)-3-nitro-N-phenylbenzamide
CID 19211365
N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-nitrobenzamide
CID 19211370
N-(4-chlorophenyl)sulfonyl-N-(4-methoxyphenyl)-4-nitrobenzamide
CID 2907624
N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-nitrobenzamide
CID 19211368
N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide
CID 10862483
N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-nitrobenzamide
CID 19210767
N-(benzenesulfonyl)-2-methoxy-N-(4-methoxyphenyl)benzamide
CID 19204610
N-(4-chlorophenyl)sulfonyl-3-methoxy-N-(4-methoxyphenyl)benzamide
CID 19211456
N-(4-methoxyphenyl)-2-nitro-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 34310285
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-nitrobenzoate
CID 71904213
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 3109573

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N-(4-methoxyphenyl)-3,5-dinitrobenzamide?
The IUPAC name of N-(benzenesulfonyl)-N-(4-methoxyphenyl)-3,5-dinitrobenzamide (CID 19210794) is N-(benzenesulfonyl)-N-(4-methoxyphenyl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(benzenesulfonyl)-N-(4-methoxyphenyl)-3,5-dinitrobenzamide?
The canonical SMILES for N-(benzenesulfonyl)-N-(4-methoxyphenyl)-3,5-dinitrobenzamide is COc1ccc(N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-(benzenesulfonyl)-N-(4-methoxyphenyl)-3,5-dinitrobenzamide?
The InChIKey is QESLNGJMSDQSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O8S/c1-31-18-9-7-15(8-10-18)21(32(29,30)19-5-3-2-4-6-19)20(24)14-11-16(22(25)26)13-17(12-14)23(27)28/h2-13H,1H3.
What are the key properties of N-(benzenesulfonyl)-N-(4-methoxyphenyl)-3,5-dinitrobenzamide?
N-(benzenesulfonyl)-N-(4-methoxyphenyl)-3,5-dinitrobenzamide has a molecular weight of 457.42 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N-(4-methoxyphenyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 19210794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).