2-amino-N-methyl-N-(2-nitrophenyl)sulfonylbenzenesulfonamide

C13H13N3O6S2 — CID 90809948

IUPAC2-amino-N-methyl-N-(2-nitrophenyl)sulfonylbenzenesulfonamide
SMILESCN(S(=O)(=O)c1ccccc1N)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O6S2/c1-15(23(19,20)12-8-4-2-6-10(12)14)24(21,22)13-9-5-3-7-11(13)16(17)18/h2-9H,14H2,1H3
InChIKeyBXJFSCFYPKERHU-UHFFFAOYSA-N
MW371.40 g/mol
LogP1.19
Rot. Bonds5

About 2-amino-N-methyl-N-(2-nitrophenyl)sulfonylbenzenesulfonamide

2-amino-N-methyl-N-(2-nitrophenyl)sulfonylbenzenesulfonamide (PubChem CID 90809948) has the molecular formula C13H13N3O6S2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 2-amino-N-methyl-N-(2-nitrophenyl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-methyl-N-(2-nitrophenyl)sulfonylbenzenesulfonamide
PubChem CID90809948
Molecular FormulaC13H13N3O6S2
Molecular Weight371.40 g/mol
Exact Mass371.02
IUPAC Name2-amino-N-methyl-N-(2-nitrophenyl)sulfonylbenzenesulfonamide
SMILESCN(S(=O)(=O)c1ccccc1N)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O6S2/c1-15(23(19,20)12-8-4-2-6-10(12)14)24(21,22)13-9-5-3-7-11(13)16(17)18/h2-9H,14H2,1H3
InChIKeyBXJFSCFYPKERHU-UHFFFAOYSA-N
XLogP1.19
TPSA140.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.19
H-Bond Donors ≤ 51
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-methyl-2-nitro-N-propan-2-ylbenzenesulfonamide;2-nitrobenzenesulfonyl chloride
CID 161416921
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
3-amino-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoic acid
CID 175359494
N-(2-methoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 47306069
ethane;1-methylsulfonyl-2-nitrobenzene
CID 143845795
N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-nitrobenzenesulfonamide
CID 19916369
2-nitroaniline;dihydrochloride
CID 69408891
2-nitroaniline;sulfane
CID 175331446

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-methyl-N-(2-nitrophenyl)sulfonylbenzenesulfonamide?
The IUPAC name of 2-amino-N-methyl-N-(2-nitrophenyl)sulfonylbenzenesulfonamide (CID 90809948) is 2-amino-N-methyl-N-(2-nitrophenyl)sulfonylbenzenesulfonamide.
What is the SMILES notation for 2-amino-N-methyl-N-(2-nitrophenyl)sulfonylbenzenesulfonamide?
The canonical SMILES for 2-amino-N-methyl-N-(2-nitrophenyl)sulfonylbenzenesulfonamide is CN(S(=O)(=O)c1ccccc1N)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-amino-N-methyl-N-(2-nitrophenyl)sulfonylbenzenesulfonamide?
The InChIKey is BXJFSCFYPKERHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O6S2/c1-15(23(19,20)12-8-4-2-6-10(12)14)24(21,22)13-9-5-3-7-11(13)16(17)18/h2-9H,14H2,1H3.
What are the key properties of 2-amino-N-methyl-N-(2-nitrophenyl)sulfonylbenzenesulfonamide?
2-amino-N-methyl-N-(2-nitrophenyl)sulfonylbenzenesulfonamide has a molecular weight of 371.40 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-methyl-N-(2-nitrophenyl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 90809948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).