4-amino-N-(4,5-dimethoxy-2-nitrophenyl)benzenesulfonamide

C14H15N3O6S — CID 3044228

IUPAC4-amino-N-(4,5-dimethoxy-2-nitrophenyl)benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(N)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H15N3O6S/c1-22-13-7-11(12(17(18)19)8-14(13)23-2)16-24(20,21)10-5-3-9(15)4-6-10/h3-8,16H,15H2,1-2H3
InChIKeyDQVYSKZAILWHMC-UHFFFAOYSA-N
MW353.36 g/mol
LogP2.00
Rot. Bonds6

About 4-amino-N-(4,5-dimethoxy-2-nitrophenyl)benzenesulfonamide

4-amino-N-(4,5-dimethoxy-2-nitrophenyl)benzenesulfonamide (PubChem CID 3044228) has the molecular formula C14H15N3O6S and a molecular weight of 353.36 g/mol. Its IUPAC name is 4-amino-N-(4,5-dimethoxy-2-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(4,5-dimethoxy-2-nitrophenyl)benzenesulfonamide
PubChem CID3044228
Molecular FormulaC14H15N3O6S
Molecular Weight353.36 g/mol
Exact Mass353.07
IUPAC Name4-amino-N-(4,5-dimethoxy-2-nitrophenyl)benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(N)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H15N3O6S/c1-22-13-7-11(12(17(18)19)8-14(13)23-2)16-24(20,21)10-5-3-9(15)4-6-10/h3-8,16H,15H2,1-2H3
InChIKeyDQVYSKZAILWHMC-UHFFFAOYSA-N
XLogP2.00
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4,5-dimethoxy-2-nitrophenyl)benzenesulfonamide?
The IUPAC name of 4-amino-N-(4,5-dimethoxy-2-nitrophenyl)benzenesulfonamide (CID 3044228) is 4-amino-N-(4,5-dimethoxy-2-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-N-(4,5-dimethoxy-2-nitrophenyl)benzenesulfonamide?
The canonical SMILES for 4-amino-N-(4,5-dimethoxy-2-nitrophenyl)benzenesulfonamide is COc1cc(NS(=O)(=O)c2ccc(N)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4-amino-N-(4,5-dimethoxy-2-nitrophenyl)benzenesulfonamide?
The InChIKey is DQVYSKZAILWHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6S/c1-22-13-7-11(12(17(18)19)8-14(13)23-2)16-24(20,21)10-5-3-9(15)4-6-10/h3-8,16H,15H2,1-2H3.
What are the key properties of 4-amino-N-(4,5-dimethoxy-2-nitrophenyl)benzenesulfonamide?
4-amino-N-(4,5-dimethoxy-2-nitrophenyl)benzenesulfonamide has a molecular weight of 353.36 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4,5-dimethoxy-2-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 3044228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).