N-[3-formyl-4-methoxy-5-(3-nitrophenyl)phenyl]sulfonylbenzamide

C21H16N2O7S — CID 86607722

IUPACN-[3-formyl-4-methoxy-5-(3-nitrophenyl)phenyl]sulfonylbenzamide
SMILESCOc1c(C=O)cc(S(=O)(=O)NC(=O)c2ccccc2)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H16N2O7S/c1-30-20-16(13-24)11-18(12-19(20)15-8-5-9-17(10-15)23(26)27)31(28,29)22-21(25)14-6-3-2-4-7-14/h2-13H,1H3,(H,22,25)
InChIKeyDWJBKSHPSQFZPM-UHFFFAOYSA-N
MW440.43 g/mol
LogP3.20
Rot. Bonds7

About N-[3-formyl-4-methoxy-5-(3-nitrophenyl)phenyl]sulfonylbenzamide

N-[3-formyl-4-methoxy-5-(3-nitrophenyl)phenyl]sulfonylbenzamide (PubChem CID 86607722) has the molecular formula C21H16N2O7S and a molecular weight of 440.43 g/mol. Its IUPAC name is N-[3-formyl-4-methoxy-5-(3-nitrophenyl)phenyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[3-formyl-4-methoxy-5-(3-nitrophenyl)phenyl]sulfonylbenzamide
PubChem CID86607722
Molecular FormulaC21H16N2O7S
Molecular Weight440.43 g/mol
Exact Mass440.07
IUPAC NameN-[3-formyl-4-methoxy-5-(3-nitrophenyl)phenyl]sulfonylbenzamide
SMILESCOc1c(C=O)cc(S(=O)(=O)NC(=O)c2ccccc2)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H16N2O7S/c1-30-20-16(13-24)11-18(12-19(20)15-8-5-9-17(10-15)23(26)27)31(28,29)22-21(25)14-6-3-2-4-7-14/h2-13H,1H3,(H,22,25)
InChIKeyDWJBKSHPSQFZPM-UHFFFAOYSA-N
XLogP3.20
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-3-(3-nitrophenyl)benzaldehyde;2-methoxy-3-phenylbenzaldehyde
CID 160754801
N-(4-methoxyphenyl)sulfonyl-3-nitrobenzamide
CID 22007146
N-[4-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylbenzamide
CID 22772942
3-(3-chlorophenyl)-2-methoxybenzaldehyde;2-methoxy-3-(3-nitrophenyl)benzaldehyde
CID 157332419
3,4,5-trimethoxy-N-(3-phenylphenyl)sulfonylbenzamide
CID 91328901
N-(4-chlorophenyl)sulfonyl-3-nitrobenzamide
CID 3445302
1,3-dinitrobenzene;methyl benzoate
CID 174443884
N-[4-(3-nitrophenyl)phenyl]benzamide
CID 173440643
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
N-methoxy-4-[[(3-nitrobenzoyl)amino]carbamoyl]benzenesulfonamide
CID 55704286
methyl 1-benzoyl-4-(3-nitrophenyl)pyrrole-3-carboxylate
CID 23030228
2-chloro-N-(4-chlorophenyl)sulfonyl-4-nitrobenzamide;N-(4-chlorophenyl)sulfonylbenzamide
CID 11239298

Frequently Asked Questions

What is the IUPAC name of N-[3-formyl-4-methoxy-5-(3-nitrophenyl)phenyl]sulfonylbenzamide?
The IUPAC name of N-[3-formyl-4-methoxy-5-(3-nitrophenyl)phenyl]sulfonylbenzamide (CID 86607722) is N-[3-formyl-4-methoxy-5-(3-nitrophenyl)phenyl]sulfonylbenzamide.
What is the SMILES notation for N-[3-formyl-4-methoxy-5-(3-nitrophenyl)phenyl]sulfonylbenzamide?
The canonical SMILES for N-[3-formyl-4-methoxy-5-(3-nitrophenyl)phenyl]sulfonylbenzamide is COc1c(C=O)cc(S(=O)(=O)NC(=O)c2ccccc2)cc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-formyl-4-methoxy-5-(3-nitrophenyl)phenyl]sulfonylbenzamide?
The InChIKey is DWJBKSHPSQFZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O7S/c1-30-20-16(13-24)11-18(12-19(20)15-8-5-9-17(10-15)23(26)27)31(28,29)22-21(25)14-6-3-2-4-7-14/h2-13H,1H3,(H,22,25).
What are the key properties of N-[3-formyl-4-methoxy-5-(3-nitrophenyl)phenyl]sulfonylbenzamide?
N-[3-formyl-4-methoxy-5-(3-nitrophenyl)phenyl]sulfonylbenzamide has a molecular weight of 440.43 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-formyl-4-methoxy-5-(3-nitrophenyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 86607722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).