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

C21H21N3O4S — CID 59537384

IUPACN-(2-amino-1,2-diphenylethyl)-1-(2-nitrophenyl)methanesulfonamide
SMILESNC(c1ccccc1)C(NS(=O)(=O)Cc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C21H21N3O4S/c22-20(16-9-3-1-4-10-16)21(17-11-5-2-6-12-17)23-29(27,28)15-18-13-7-8-14-19(18)24(25)26/h1-14,20-21,23H,15,22H2
InChIKeyZICDVQIXAFLKSE-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.46
Rot. Bonds8

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

N-(2-amino-1,2-diphenylethyl)-1-(2-nitrophenyl)methanesulfonamide (PubChem CID 59537384) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-(2-amino-1,2-diphenylethyl)-1-(2-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-amino-1,2-diphenylethyl)-1-(2-nitrophenyl)methanesulfonamide
PubChem CID59537384
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC NameN-(2-amino-1,2-diphenylethyl)-1-(2-nitrophenyl)methanesulfonamide
SMILESNC(c1ccccc1)C(NS(=O)(=O)Cc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C21H21N3O4S/c22-20(16-9-3-1-4-10-16)21(17-11-5-2-6-12-17)23-29(27,28)15-18-13-7-8-14-19(18)24(25)26/h1-14,20-21,23H,15,22H2
InChIKeyZICDVQIXAFLKSE-UHFFFAOYSA-N
XLogP3.46
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-amino-1,2-diphenylethyl)-1-(2,4-dinitrophenyl)methanesulfonamide
CID 59537450
N-(2-amino-1,2-diphenylethyl)-1-(2-phenylphenyl)methanesulfonamide
CID 59537380
N-(1,3-dihydroxypropan-2-yl)-1-(2-nitrophenyl)methanesulfonamide
CID 65314292
2-[(2-amino-1,2-diphenylethyl)sulfamoylmethyl]-N,N-dimethylbenzenesulfonamide
CID 59537578
N-(2-amino-1,2-diphenylethyl)-1-(4-phenylphenyl)methanesulfonamide
CID 59537666
N-(2-amino-1,2-diphenylethyl)-1-(3,5-diphenylphenyl)methanesulfonamide
CID 59537367
N-but-3-en-2-yl-1-(2-nitrophenyl)methanesulfonamide
CID 75506109
N-(2-amino-1-cyclopropylethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 65188663
N-(2-amino-1,2-diphenylethyl)-1-(4-chlorophenyl)methanesulfonamide
CID 59537526
(2S)-2-[(2-nitrophenyl)methylsulfonylamino]pentanoic acid
CID 104934781
N-(2-amino-1,2-diphenylethyl)-1-(2,6-diphenylphenyl)methanesulfonamide
CID 59537660
2-[(2-nitrophenyl)methylsulfonylamino]acetamide
CID 64591767

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1,2-diphenylethyl)-1-(2-nitrophenyl)methanesulfonamide?
The IUPAC name of N-(2-amino-1,2-diphenylethyl)-1-(2-nitrophenyl)methanesulfonamide (CID 59537384) is N-(2-amino-1,2-diphenylethyl)-1-(2-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-(2-amino-1,2-diphenylethyl)-1-(2-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-(2-amino-1,2-diphenylethyl)-1-(2-nitrophenyl)methanesulfonamide is NC(c1ccccc1)C(NS(=O)(=O)Cc1ccccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N-(2-amino-1,2-diphenylethyl)-1-(2-nitrophenyl)methanesulfonamide?
The InChIKey is ZICDVQIXAFLKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c22-20(16-9-3-1-4-10-16)21(17-11-5-2-6-12-17)23-29(27,28)15-18-13-7-8-14-19(18)24(25)26/h1-14,20-21,23H,15,22H2.
What are the key properties of N-(2-amino-1,2-diphenylethyl)-1-(2-nitrophenyl)methanesulfonamide?
N-(2-amino-1,2-diphenylethyl)-1-(2-nitrophenyl)methanesulfonamide has a molecular weight of 411.48 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1,2-diphenylethyl)-1-(2-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 59537384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).