N-(4-methoxyphenyl)sulfonyl-3-nitrobenzamide

C14H12N2O6S — CID 22007146

IUPACN-(4-methoxyphenyl)sulfonyl-3-nitrobenzamide
SMILESCOc1ccc(S(=O)(=O)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H12N2O6S/c1-22-12-5-7-13(8-6-12)23(20,21)15-14(17)10-3-2-4-11(9-10)16(18)19/h2-9H,1H3,(H,15,17)
InChIKeyCGUSGQLSEBIHTR-UHFFFAOYSA-N
MW336.33 g/mol
LogP1.72
Rot. Bonds5

About N-(4-methoxyphenyl)sulfonyl-3-nitrobenzamide

N-(4-methoxyphenyl)sulfonyl-3-nitrobenzamide (PubChem CID 22007146) has the molecular formula C14H12N2O6S and a molecular weight of 336.33 g/mol. Its IUPAC name is N-(4-methoxyphenyl)sulfonyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)sulfonyl-3-nitrobenzamide
PubChem CID22007146
Molecular FormulaC14H12N2O6S
Molecular Weight336.33 g/mol
Exact Mass336.04
IUPAC NameN-(4-methoxyphenyl)sulfonyl-3-nitrobenzamide
SMILESCOc1ccc(S(=O)(=O)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H12N2O6S/c1-22-12-5-7-13(8-6-12)23(20,21)15-14(17)10-3-2-4-11(9-10)16(18)19/h2-9H,1H3,(H,15,17)
InChIKeyCGUSGQLSEBIHTR-UHFFFAOYSA-N
XLogP1.72
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chlorophenyl)sulfonyl-3-nitrobenzamide
CID 3445302
2-(4-methoxyphenyl)sulfonyl-1-(3-nitrophenyl)ethanone
CID 70940154
N-methoxy-4-[[(3-nitrobenzoyl)amino]carbamoyl]benzenesulfonamide
CID 55704286
N-(2-acetamido-5-methoxyphenyl)-3-nitrobenzamide
CID 51092432
3-[(4-methoxyphenyl)sulfamoyl]-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide
CID 42991101
N-[4-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylbenzamide
CID 22772942
(3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid
CID 709739
N'-[3-(4-methoxyphenyl)propanoyl]-3-nitrobenzohydrazide
CID 26533874
N-[3-formyl-4-methoxy-5-(3-nitrophenyl)phenyl]sulfonylbenzamide
CID 86607722
methyl 3-nitrobenzoate;sulfuryl dichloride
CID 160807486
N-methoxy-N-methyl-3-[[(3-nitrobenzoyl)amino]carbamoyl]benzenesulfonamide
CID 35125317
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-nitrobenzoate
CID 71904213

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)sulfonyl-3-nitrobenzamide?
The IUPAC name of N-(4-methoxyphenyl)sulfonyl-3-nitrobenzamide (CID 22007146) is N-(4-methoxyphenyl)sulfonyl-3-nitrobenzamide.
What is the SMILES notation for N-(4-methoxyphenyl)sulfonyl-3-nitrobenzamide?
The canonical SMILES for N-(4-methoxyphenyl)sulfonyl-3-nitrobenzamide is COc1ccc(S(=O)(=O)NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)sulfonyl-3-nitrobenzamide?
The InChIKey is CGUSGQLSEBIHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6S/c1-22-12-5-7-13(8-6-12)23(20,21)15-14(17)10-3-2-4-11(9-10)16(18)19/h2-9H,1H3,(H,15,17).
What are the key properties of N-(4-methoxyphenyl)sulfonyl-3-nitrobenzamide?
N-(4-methoxyphenyl)sulfonyl-3-nitrobenzamide has a molecular weight of 336.33 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)sulfonyl-3-nitrobenzamide is sourced from PubChem (CID 22007146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).