N-(4-amino-3-nitrophenyl)-4-methoxybenzenesulfonamide

C13H13N3O5S — CID 27993402

IUPACN-(4-amino-3-nitrophenyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(N)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H13N3O5S/c1-21-10-3-5-11(6-4-10)22(19,20)15-9-2-7-12(14)13(8-9)16(17)18/h2-8,15H,14H2,1H3
InChIKeyDLNXUOOPWYWJIN-UHFFFAOYSA-N
MW323.33 g/mol
LogP1.99
Rot. Bonds5

About N-(4-amino-3-nitrophenyl)-4-methoxybenzenesulfonamide

N-(4-amino-3-nitrophenyl)-4-methoxybenzenesulfonamide (PubChem CID 27993402) has the molecular formula C13H13N3O5S and a molecular weight of 323.33 g/mol. Its IUPAC name is N-(4-amino-3-nitrophenyl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(4-amino-3-nitrophenyl)-4-methoxybenzenesulfonamide
PubChem CID27993402
Molecular FormulaC13H13N3O5S
Molecular Weight323.33 g/mol
Exact Mass323.06
IUPAC NameN-(4-amino-3-nitrophenyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(N)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H13N3O5S/c1-21-10-3-5-11(6-4-10)22(19,20)15-9-2-7-12(14)13(8-9)16(17)18/h2-8,15H,14H2,1H3
InChIKeyDLNXUOOPWYWJIN-UHFFFAOYSA-N
XLogP1.99
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

N-(4-amino-3-nitrophenyl)-4-bromobenzenesulfonamide
CID 27993401
4-methoxy-N-(3-methoxy-5-nitrophenyl)benzenesulfonamide
CID 841402
4-methoxy-N-(4-methoxy-2-nitrophenyl)benzenesulfonamide
CID 2843218
3,4-difluoro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 22465707
4-amino-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 43348560
N-(4-amino-3-nitrophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 47516585
4-amino-3-nitro-N-(1H-pyrazol-4-yl)benzenesulfonamide
CID 43540317
N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide
CID 2947742
4-chloro-N-(4-methoxyphenyl)benzenesulfonamide
CID 722849
N-(3-methoxy-4-methylphenyl)-4-nitrobenzenesulfonamide
CID 170925249
N-(4-methoxyphenyl)-4-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6153192
N-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 18278938

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3-nitrophenyl)-4-methoxybenzenesulfonamide?
The IUPAC name of N-(4-amino-3-nitrophenyl)-4-methoxybenzenesulfonamide (CID 27993402) is N-(4-amino-3-nitrophenyl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(4-amino-3-nitrophenyl)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(4-amino-3-nitrophenyl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(N)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-amino-3-nitrophenyl)-4-methoxybenzenesulfonamide?
The InChIKey is DLNXUOOPWYWJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5S/c1-21-10-3-5-11(6-4-10)22(19,20)15-9-2-7-12(14)13(8-9)16(17)18/h2-8,15H,14H2,1H3.
What are the key properties of N-(4-amino-3-nitrophenyl)-4-methoxybenzenesulfonamide?
N-(4-amino-3-nitrophenyl)-4-methoxybenzenesulfonamide has a molecular weight of 323.33 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3-nitrophenyl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 27993402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).