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

C20H15N3O7S — CID 19210790

IUPACN-(benzenesulfonyl)-N-(4-methylphenyl)-3,5-dinitrobenzamide
SMILESCc1ccc(N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H15N3O7S/c1-14-7-9-16(10-8-14)21(31(29,30)19-5-3-2-4-6-19)20(24)15-11-17(22(25)26)13-18(12-15)23(27)28/h2-13H,1H3
InChIKeyORSUOVJANNMLTR-UHFFFAOYSA-N
MW441.42 g/mol
LogP3.85
Rot. Bonds6

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

N-(benzenesulfonyl)-N-(4-methylphenyl)-3,5-dinitrobenzamide (PubChem CID 19210790) has the molecular formula C20H15N3O7S and a molecular weight of 441.42 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-(4-methylphenyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N-(4-methylphenyl)-3,5-dinitrobenzamide
PubChem CID19210790
Molecular FormulaC20H15N3O7S
Molecular Weight441.42 g/mol
Exact Mass441.06
IUPAC NameN-(benzenesulfonyl)-N-(4-methylphenyl)-3,5-dinitrobenzamide
SMILESCc1ccc(N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H15N3O7S/c1-14-7-9-16(10-8-14)21(31(29,30)19-5-3-2-4-6-19)20(24)15-11-17(22(25)26)13-18(12-15)23(27)28/h2-13H,1H3
InChIKeyORSUOVJANNMLTR-UHFFFAOYSA-N
XLogP3.85
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
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-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide
CID 10862483
N-(benzenesulfonyl)-N-(4-methoxyphenyl)-3,5-dinitrobenzamide
CID 19210794
N-(benzenesulfonyl)-3-nitro-N-phenylbenzamide
CID 19211365
N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-nitrobenzamide
CID 19211368
N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-nitrobenzamide
CID 19211370
N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-nitrobenzamide
CID 19210767
4-methyl-N-[4-[(4-methylbenzoyl)-naphthalen-2-ylsulfonylamino]phenyl]-N-naphthalen-2-ylsulfonylbenzamide
CID 5128744
N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-methyl-3-nitrobenzamide
CID 19211337
N-(benzenesulfonyl)-2-bromo-N-(4-methylphenyl)benzamide
CID 19210740
N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylbenzamide
CID 19210617
N-(benzenesulfonyl)-3-nitrobenzohydrazide
CID 53437533
N-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)-3-methyl-4-nitrobenzamide
CID 19211641

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N-(4-methylphenyl)-3,5-dinitrobenzamide?
The IUPAC name of N-(benzenesulfonyl)-N-(4-methylphenyl)-3,5-dinitrobenzamide (CID 19210790) is N-(benzenesulfonyl)-N-(4-methylphenyl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(benzenesulfonyl)-N-(4-methylphenyl)-3,5-dinitrobenzamide?
The canonical SMILES for N-(benzenesulfonyl)-N-(4-methylphenyl)-3,5-dinitrobenzamide is Cc1ccc(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-methylphenyl)-3,5-dinitrobenzamide?
The InChIKey is ORSUOVJANNMLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O7S/c1-14-7-9-16(10-8-14)21(31(29,30)19-5-3-2-4-6-19)20(24)15-11-17(22(25)26)13-18(12-15)23(27)28/h2-13H,1H3.
What are the key properties of N-(benzenesulfonyl)-N-(4-methylphenyl)-3,5-dinitrobenzamide?
N-(benzenesulfonyl)-N-(4-methylphenyl)-3,5-dinitrobenzamide has a molecular weight of 441.42 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N-(4-methylphenyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 19210790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).