N-(1,2-diphenylethyl)-1-(4-nitrophenyl)methanesulfonamide

C21H20N2O4S — CID 55598670

IUPACN-(1,2-diphenylethyl)-1-(4-nitrophenyl)methanesulfonamide
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)NC(Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H20N2O4S/c24-23(25)20-13-11-18(12-14-20)16-28(26,27)22-21(19-9-5-2-6-10-19)15-17-7-3-1-4-8-17/h1-14,21-22H,15-16H2
InChIKeyXBWRUWVBSDXXGV-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.00
Rot. Bonds8

About N-(1,2-diphenylethyl)-1-(4-nitrophenyl)methanesulfonamide

N-(1,2-diphenylethyl)-1-(4-nitrophenyl)methanesulfonamide (PubChem CID 55598670) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-(1,2-diphenylethyl)-1-(4-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(1,2-diphenylethyl)-1-(4-nitrophenyl)methanesulfonamide
PubChem CID55598670
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC NameN-(1,2-diphenylethyl)-1-(4-nitrophenyl)methanesulfonamide
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)NC(Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H20N2O4S/c24-23(25)20-13-11-18(12-14-20)16-28(26,27)22-21(19-9-5-2-6-10-19)15-17-7-3-1-4-8-17/h1-14,21-22H,15-16H2
InChIKeyXBWRUWVBSDXXGV-UHFFFAOYSA-N
XLogP4.00
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
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-(1,2-diphenylethyl)-1-(3-nitrophenyl)methanesulfonamide
CID 75431498
N-[(1R)-3-methyl-1-phenylbutyl]-1-(3-nitrophenyl)methanesulfonamide
CID 38020360
1-(4-nitrophenyl)-N-pentan-3-ylmethanesulfonamide
CID 47164690
N,N-dimethyl-2-(4-nitrophenyl)-1-phenylethanamine
CID 3028333
(2S)-2-[(4-nitrophenyl)methylsulfonylamino]propanoic acid
CID 28523651
benzyl 2-[[(2R)-2-(benzylsulfonylamino)-3-(4-nitrophenyl)propanoyl]-methylamino]acetate
CID 142058242
1-(4-nitrophenyl)-N-pent-1-yn-3-ylmethanesulfonamide
CID 106898730
2-[(4-nitrophenyl)methylsulfonylamino]pentanoic acid
CID 43631147
ethyl 3-(3-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfonylamino]propanoate
CID 56568203
N-(2-bromophenyl)-1-(4-nitrophenyl)methanesulfonamide
CID 29279096
[2-(dimethylsulfamoylamino)-2-phenylethyl]benzene
CID 42955151
[nitro(phenyl)methyl]sulfonylmethylbenzene
CID 561365

Frequently Asked Questions

What is the IUPAC name of N-(1,2-diphenylethyl)-1-(4-nitrophenyl)methanesulfonamide?
The IUPAC name of N-(1,2-diphenylethyl)-1-(4-nitrophenyl)methanesulfonamide (CID 55598670) is N-(1,2-diphenylethyl)-1-(4-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-(1,2-diphenylethyl)-1-(4-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-(1,2-diphenylethyl)-1-(4-nitrophenyl)methanesulfonamide is O=[N+]([O-])c1ccc(CS(=O)(=O)NC(Cc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-(1,2-diphenylethyl)-1-(4-nitrophenyl)methanesulfonamide?
The InChIKey is XBWRUWVBSDXXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c24-23(25)20-13-11-18(12-14-20)16-28(26,27)22-21(19-9-5-2-6-10-19)15-17-7-3-1-4-8-17/h1-14,21-22H,15-16H2.
What are the key properties of N-(1,2-diphenylethyl)-1-(4-nitrophenyl)methanesulfonamide?
N-(1,2-diphenylethyl)-1-(4-nitrophenyl)methanesulfonamide has a molecular weight of 396.47 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-diphenylethyl)-1-(4-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 55598670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).