3-amino-4-methoxy-N-(3-nitrophenyl)benzenesulfonamide

C13H13N3O5S — CID 22759589

IUPAC3-amino-4-methoxy-N-(3-nitrophenyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1N
InChIInChI=1S/C13H13N3O5S/c1-21-13-6-5-11(8-12(13)14)22(19,20)15-9-3-2-4-10(7-9)16(17)18/h2-8,15H,14H2,1H3
InChIKeyJYSNICWAZJIGQS-UHFFFAOYSA-N
MW323.33 g/mol
LogP1.99
Rot. Bonds5

About 3-amino-4-methoxy-N-(3-nitrophenyl)benzenesulfonamide

3-amino-4-methoxy-N-(3-nitrophenyl)benzenesulfonamide (PubChem CID 22759589) has the molecular formula C13H13N3O5S and a molecular weight of 323.33 g/mol. Its IUPAC name is 3-amino-4-methoxy-N-(3-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-methoxy-N-(3-nitrophenyl)benzenesulfonamide
PubChem CID22759589
Molecular FormulaC13H13N3O5S
Molecular Weight323.33 g/mol
Exact Mass323.06
IUPAC Name3-amino-4-methoxy-N-(3-nitrophenyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1N
InChIInChI=1S/C13H13N3O5S/c1-21-13-6-5-11(8-12(13)14)22(19,20)15-9-3-2-4-10(7-9)16(17)18/h2-8,15H,14H2,1H3
InChIKeyJYSNICWAZJIGQS-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

3-amino-N-(3-hydroxyphenyl)-4-methoxybenzenesulfonamide
CID 61168280
4-methoxy-2,5-dimethyl-N-(3-nitrophenyl)benzenesulfonamide
CID 94618191
3-amino-4-methoxy-N-pyridin-3-ylbenzenesulfonamide
CID 29275645
N-(3-aminophenyl)-3,4-dimethoxybenzenesulfonamide
CID 17217527
N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2834884
N-(2,5-dimethoxyphenyl)-3-nitrobenzenesulfonamide
CID 2885763
3-amino-N-(3-fluoro-4-methylphenyl)-4-methoxybenzenesulfonamide
CID 28536732
3-[(4-amino-3-methoxyphenyl)sulfonylamino]benzenesulfonic acid
CID 54467936
N-(3-iodophenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 35971820
3-amino-4-methoxy-N-(4-methylsulfanylphenyl)benzenesulfonamide
CID 28528828
N-(3-amino-4-methoxyphenyl)-4-bromobenzenesulfonamide
CID 43604638
2-(methylamino)-N-(3-nitrophenyl)pyridine-4-sulfonamide
CID 62143197

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methoxy-N-(3-nitrophenyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-methoxy-N-(3-nitrophenyl)benzenesulfonamide (CID 22759589) is 3-amino-4-methoxy-N-(3-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-methoxy-N-(3-nitrophenyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-methoxy-N-(3-nitrophenyl)benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1N.
What is the InChIKey of 3-amino-4-methoxy-N-(3-nitrophenyl)benzenesulfonamide?
The InChIKey is JYSNICWAZJIGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5S/c1-21-13-6-5-11(8-12(13)14)22(19,20)15-9-3-2-4-10(7-9)16(17)18/h2-8,15H,14H2,1H3.
What are the key properties of 3-amino-4-methoxy-N-(3-nitrophenyl)benzenesulfonamide?
3-amino-4-methoxy-N-(3-nitrophenyl)benzenesulfonamide 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 3-amino-4-methoxy-N-(3-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 22759589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).