N-(2-amino-3-nitrophenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide

C14H14N4O6S — CID 75456692

IUPACN-(2-amino-3-nitrophenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2N)c1C
InChIInChI=1S/C14H14N4O6S/c1-8-6-10(17(19)20)7-13(9(8)2)25(23,24)16-11-4-3-5-12(14(11)15)18(21)22/h3-7,16H,15H2,1-2H3
InChIKeyWAQNYFHBOMAFCG-UHFFFAOYSA-N
MW366.36 g/mol
LogP2.50
Rot. Bonds5

About N-(2-amino-3-nitrophenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide

N-(2-amino-3-nitrophenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 75456692) has the molecular formula C14H14N4O6S and a molecular weight of 366.36 g/mol. Its IUPAC name is N-(2-amino-3-nitrophenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-amino-3-nitrophenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
PubChem CID75456692
Molecular FormulaC14H14N4O6S
Molecular Weight366.36 g/mol
Exact Mass366.06
IUPAC NameN-(2-amino-3-nitrophenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2N)c1C
InChIInChI=1S/C14H14N4O6S/c1-8-6-10(17(19)20)7-13(9(8)2)25(23,24)16-11-4-3-5-12(14(11)15)18(21)22/h3-7,16H,15H2,1-2H3
InChIKeyWAQNYFHBOMAFCG-UHFFFAOYSA-N
XLogP2.50
TPSA158.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 52.50
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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Related Compounds

N-(2-fluoro-3-hydroxyphenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 75393186
N-(3-chloro-2-methylphenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 26486969
N-(3-chloro-2-ethoxyphenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 60579062
N-(3-amino-2-methylphenyl)-2-nitrobenzenesulfonamide
CID 43605074
N-(2-aminophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 43605579
N,2,3-trimethyl-5-nitrobenzenesulfonamide
CID 26527022
2-[(2,3-dimethyl-5-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 24510149
4-[(2,3-dimethyl-5-nitrophenyl)sulfonylamino]benzamide
CID 26487023
N-(2-methylphenyl)-2-nitrobenzenesulfonamide
CID 786523
N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 17410019
2-amino-N-(2-methylphenyl)-4-nitrobenzenesulfonamide
CID 62143538
2-[(2,3-dimethyl-5-nitrophenyl)sulfonylamino]-N-prop-2-enylbenzamide
CID 40687985

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-3-nitrophenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(2-amino-3-nitrophenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide (CID 75456692) is N-(2-amino-3-nitrophenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-amino-3-nitrophenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-amino-3-nitrophenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2N)c1C.
What is the InChIKey of N-(2-amino-3-nitrophenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is WAQNYFHBOMAFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O6S/c1-8-6-10(17(19)20)7-13(9(8)2)25(23,24)16-11-4-3-5-12(14(11)15)18(21)22/h3-7,16H,15H2,1-2H3.
What are the key properties of N-(2-amino-3-nitrophenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
N-(2-amino-3-nitrophenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 366.36 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-3-nitrophenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 75456692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).