N,N-dibenzyl-2-methyl-5-nitrobenzenesulfonamide

C21H20N2O4S — CID 2900051

IUPACN,N-dibenzyl-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H20N2O4S/c1-17-12-13-20(23(24)25)14-21(17)28(26,27)22(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-14H,15-16H2,1H3
InChIKeyBLRVXQOXPPSIQJ-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.29
Rot. Bonds7

About N,N-dibenzyl-2-methyl-5-nitrobenzenesulfonamide

N,N-dibenzyl-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 2900051) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is N,N-dibenzyl-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-dibenzyl-2-methyl-5-nitrobenzenesulfonamide
PubChem CID2900051
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC NameN,N-dibenzyl-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H20N2O4S/c1-17-12-13-20(23(24)25)14-21(17)28(26,27)22(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-14H,15-16H2,1H3
InChIKeyBLRVXQOXPPSIQJ-UHFFFAOYSA-N
XLogP4.29
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,2-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 2920408
N-[(4-ethylphenyl)methyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 7937691
N-(3-aminopropyl)-N-benzyl-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120664274
N-(cyanomethyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
CID 47813204
N-[2-(dimethylamino)ethyl]-2-methyl-5-nitro-N-phenylbenzenesulfonamide
CID 47085851
3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 61007016
methyl 2-[benzyl-(2-chloro-5-nitrophenyl)sulfonylamino]acetate
CID 113225434
N-benzyl-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517
N-(2-fluorophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 99580877
N,N-dibenzyl-4-chloro-2,5-dimethylbenzenesulfonamide
CID 3844822
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 21380353
N-(2-bromophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 100537727

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N,N-dibenzyl-2-methyl-5-nitrobenzenesulfonamide (CID 2900051) is N,N-dibenzyl-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-dibenzyl-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N,N-dibenzyl-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is BLRVXQOXPPSIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-17-12-13-20(23(24)25)14-21(17)28(26,27)22(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-14H,15-16H2,1H3.
What are the key properties of N,N-dibenzyl-2-methyl-5-nitrobenzenesulfonamide?
N,N-dibenzyl-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 396.47 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 2900051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).