N,N-dibenzyl-1-(3-nitrophenyl)methanesulfonamide

C21H20N2O4S — CID 46763570

IUPACN,N-dibenzyl-1-(3-nitrophenyl)methanesulfonamide
SMILESO=[N+]([O-])c1cccc(CS(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C21H20N2O4S/c24-23(25)21-13-7-12-20(14-21)17-28(26,27)22(15-18-8-3-1-4-9-18)16-19-10-5-2-6-11-19/h1-14H,15-17H2
InChIKeyGCBFDOBQBAQBTR-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.13
Rot. Bonds8

About N,N-dibenzyl-1-(3-nitrophenyl)methanesulfonamide

N,N-dibenzyl-1-(3-nitrophenyl)methanesulfonamide (PubChem CID 46763570) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is N,N-dibenzyl-1-(3-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN,N-dibenzyl-1-(3-nitrophenyl)methanesulfonamide
PubChem CID46763570
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC NameN,N-dibenzyl-1-(3-nitrophenyl)methanesulfonamide
SMILESO=[N+]([O-])c1cccc(CS(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C21H20N2O4S/c24-23(25)21-13-7-12-20(14-21)17-28(26,27)22(15-18-8-3-1-4-9-18)16-19-10-5-2-6-11-19/h1-14H,15-17H2
InChIKeyGCBFDOBQBAQBTR-UHFFFAOYSA-N
XLogP4.13
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.13
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-benzyl-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517
2-[ethyl-[(3-nitrophenyl)methylsulfonyl]amino]acetamide
CID 15118174
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089
2-[cyanomethyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide
CID 15118389
1-nitro-3-(propan-2-ylsulfonylmethyl)benzene
CID 22502078
N-benzyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2951716
N,N-dibenzyl-2-methyl-5-nitrobenzenesulfonamide
CID 2900051
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
1-(3-nitrophenyl)-N-(2-phenylpropyl)methanesulfonamide
CID 133235825
N-(1,2-diphenylethyl)-1-(3-nitrophenyl)methanesulfonamide
CID 75431498
2-methyl-3-[(3-nitrophenyl)methylsulfonyl]propanoic acid
CID 64915526
N-[2-(dimethylamino)ethyl]-1-(3-nitrophenyl)methanesulfonamide
CID 76850007

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-1-(3-nitrophenyl)methanesulfonamide?
The IUPAC name of N,N-dibenzyl-1-(3-nitrophenyl)methanesulfonamide (CID 46763570) is N,N-dibenzyl-1-(3-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N,N-dibenzyl-1-(3-nitrophenyl)methanesulfonamide?
The canonical SMILES for N,N-dibenzyl-1-(3-nitrophenyl)methanesulfonamide is O=[N+]([O-])c1cccc(CS(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)c1.
What is the InChIKey of N,N-dibenzyl-1-(3-nitrophenyl)methanesulfonamide?
The InChIKey is GCBFDOBQBAQBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c24-23(25)21-13-7-12-20(14-21)17-28(26,27)22(15-18-8-3-1-4-9-18)16-19-10-5-2-6-11-19/h1-14H,15-17H2.
What are the key properties of N,N-dibenzyl-1-(3-nitrophenyl)methanesulfonamide?
N,N-dibenzyl-1-(3-nitrophenyl)methanesulfonamide has a molecular weight of 396.47 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-1-(3-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 46763570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).