N,N'-bis(2-methylphenyl)-1-nitromethanedisulfonamide

C15H17N3O6S2 — CID 90121515

IUPACN,N'-bis(2-methylphenyl)-1-nitromethanedisulfonamide
SMILESCc1ccccc1NS(=O)(=O)C([N+](=O)[O-])S(=O)(=O)Nc1ccccc1C
InChIInChI=1S/C15H17N3O6S2/c1-11-7-3-5-9-13(11)16-25(21,22)15(18(19)20)26(23,24)17-14-10-6-4-8-12(14)2/h3-10,15-17H,1-2H3
InChIKeyGIDWMBUTTXTTJN-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.05
Rot. Bonds7

About N,N'-bis(2-methylphenyl)-1-nitromethanedisulfonamide

N,N'-bis(2-methylphenyl)-1-nitromethanedisulfonamide (PubChem CID 90121515) has the molecular formula C15H17N3O6S2 and a molecular weight of 399.45 g/mol. Its IUPAC name is N,N'-bis(2-methylphenyl)-1-nitromethanedisulfonamide.

Molecular Properties

Compound NameN,N'-bis(2-methylphenyl)-1-nitromethanedisulfonamide
PubChem CID90121515
Molecular FormulaC15H17N3O6S2
Molecular Weight399.45 g/mol
Exact Mass399.06
IUPAC NameN,N'-bis(2-methylphenyl)-1-nitromethanedisulfonamide
SMILESCc1ccccc1NS(=O)(=O)C([N+](=O)[O-])S(=O)(=O)Nc1ccccc1C
InChIInChI=1S/C15H17N3O6S2/c1-11-7-3-5-9-13(11)16-25(21,22)15(18(19)20)26(23,24)17-14-10-6-4-8-12(14)2/h3-10,15-17H,1-2H3
InChIKeyGIDWMBUTTXTTJN-UHFFFAOYSA-N
XLogP2.05
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(2-methylphenyl)-1-trimethylsilylmethanedisulfonamide
CID 90121553
N-(2-methylphenyl)-2-nitrobenzenesulfonamide
CID 786523
ethane;N-(2-methylphenyl)methanesulfonamide;molecular hydrogen
CID 143063933
sodium;hydride;N-(2-methylphenyl)methanesulfonamide
CID 173445438
(2-methylphenyl)sulfamic acid;hydrochloride
CID 174841873
2-methyl-N-[methylidene-(2-methylphenyl)-oxo-λ6-sulfanyl]aniline
CID 143467625
4-chloro-N-(2-methylphenyl)-3-nitrobenzenesulfonamide
CID 7593889
(2-methylanilino)methanesulfonate
CID 5093155
2-amino-N-(2-methylphenyl)-4-nitrobenzenesulfonamide
CID 62143538
N-(2-methylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54974110
N-(2-methylphenyl)naphthalene-2-sulfonamide
CID 3308551
N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-4-(2-methylpropyl)benzenesulfonamide
CID 22202709

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-methylphenyl)-1-nitromethanedisulfonamide?
The IUPAC name of N,N'-bis(2-methylphenyl)-1-nitromethanedisulfonamide (CID 90121515) is N,N'-bis(2-methylphenyl)-1-nitromethanedisulfonamide.
What is the SMILES notation for N,N'-bis(2-methylphenyl)-1-nitromethanedisulfonamide?
The canonical SMILES for N,N'-bis(2-methylphenyl)-1-nitromethanedisulfonamide is Cc1ccccc1NS(=O)(=O)C([N+](=O)[O-])S(=O)(=O)Nc1ccccc1C.
What is the InChIKey of N,N'-bis(2-methylphenyl)-1-nitromethanedisulfonamide?
The InChIKey is GIDWMBUTTXTTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O6S2/c1-11-7-3-5-9-13(11)16-25(21,22)15(18(19)20)26(23,24)17-14-10-6-4-8-12(14)2/h3-10,15-17H,1-2H3.
What are the key properties of N,N'-bis(2-methylphenyl)-1-nitromethanedisulfonamide?
N,N'-bis(2-methylphenyl)-1-nitromethanedisulfonamide has a molecular weight of 399.45 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-methylphenyl)-1-nitromethanedisulfonamide is sourced from PubChem (CID 90121515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).