N-(1,2-diphenylethyl)-1-(3-nitrophenyl)methanesulfonamide

C21H20N2O4S — CID 75431498

IUPACN-(1,2-diphenylethyl)-1-(3-nitrophenyl)methanesulfonamide
SMILESO=[N+]([O-])c1cccc(CS(=O)(=O)NC(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C21H20N2O4S/c24-23(25)20-13-7-10-18(14-20)16-28(26,27)22-21(19-11-5-2-6-12-19)15-17-8-3-1-4-9-17/h1-14,21-22H,15-16H2
InChIKeyJEINJKWIPMZIFG-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.00
Rot. Bonds8

About N-(1,2-diphenylethyl)-1-(3-nitrophenyl)methanesulfonamide

N-(1,2-diphenylethyl)-1-(3-nitrophenyl)methanesulfonamide (PubChem CID 75431498) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-(1,2-diphenylethyl)-1-(3-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(1,2-diphenylethyl)-1-(3-nitrophenyl)methanesulfonamide
PubChem CID75431498
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC NameN-(1,2-diphenylethyl)-1-(3-nitrophenyl)methanesulfonamide
SMILESO=[N+]([O-])c1cccc(CS(=O)(=O)NC(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C21H20N2O4S/c24-23(25)20-13-7-10-18(14-20)16-28(26,27)22-21(19-11-5-2-6-12-19)15-17-8-3-1-4-9-17/h1-14,21-22H,15-16H2
InChIKeyJEINJKWIPMZIFG-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-(4-nitrophenyl)methanesulfonamide
CID 55598670
N-[(1R)-3-methyl-1-phenylbutyl]-1-(3-nitrophenyl)methanesulfonamide
CID 38020360
1-(3-nitrophenyl)-N-(2-phenylpropyl)methanesulfonamide
CID 133235825
N-(2,4-dimethylpentan-3-yl)-1-(3-nitrophenyl)methanesulfonamide
CID 92673912
N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(3-nitrophenyl)methanesulfonamide
CID 97088385
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-(3-nitrophenyl)methanesulfonamide
CID 92677491
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089
1-(3-nitrophenyl)-N-(4-phenylmethoxyphenyl)methanesulfonamide
CID 46778123
1-nitro-3-(propan-2-ylsulfonylmethyl)benzene
CID 22502078
N,N-dibenzyl-1-(3-nitrophenyl)methanesulfonamide
CID 46763570
1-(3-aminophenyl)-N-(1-phenylpropyl)methanesulfonamide
CID 62305717
1-(3-chlorophenyl)-N-[(1R)-1-phenylpropyl]methanesulfonamide
CID 92685740

Frequently Asked Questions

What is the IUPAC name of N-(1,2-diphenylethyl)-1-(3-nitrophenyl)methanesulfonamide?
The IUPAC name of N-(1,2-diphenylethyl)-1-(3-nitrophenyl)methanesulfonamide (CID 75431498) is N-(1,2-diphenylethyl)-1-(3-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-(1,2-diphenylethyl)-1-(3-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-(1,2-diphenylethyl)-1-(3-nitrophenyl)methanesulfonamide is O=[N+]([O-])c1cccc(CS(=O)(=O)NC(Cc2ccccc2)c2ccccc2)c1.
What is the InChIKey of N-(1,2-diphenylethyl)-1-(3-nitrophenyl)methanesulfonamide?
The InChIKey is JEINJKWIPMZIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c24-23(25)20-13-7-10-18(14-20)16-28(26,27)22-21(19-11-5-2-6-12-19)15-17-8-3-1-4-9-17/h1-14,21-22H,15-16H2.
What are the key properties of N-(1,2-diphenylethyl)-1-(3-nitrophenyl)methanesulfonamide?
N-(1,2-diphenylethyl)-1-(3-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-(3-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 75431498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).