N-(2-amino-1,2-diphenylethyl)-1-(2,4-dinitrophenyl)methanesulfonamide

C21H20N4O6S — CID 59537450

IUPACN-(2-amino-1,2-diphenylethyl)-1-(2,4-dinitrophenyl)methanesulfonamide
SMILESNC(c1ccccc1)C(NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C21H20N4O6S/c22-20(15-7-3-1-4-8-15)21(16-9-5-2-6-10-16)23-32(30,31)14-17-11-12-18(24(26)27)13-19(17)25(28)29/h1-13,20-21,23H,14,22H2
InChIKeyNGNTYENAKOJWND-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.36
Rot. Bonds9

About N-(2-amino-1,2-diphenylethyl)-1-(2,4-dinitrophenyl)methanesulfonamide

N-(2-amino-1,2-diphenylethyl)-1-(2,4-dinitrophenyl)methanesulfonamide (PubChem CID 59537450) has the molecular formula C21H20N4O6S and a molecular weight of 456.48 g/mol. Its IUPAC name is N-(2-amino-1,2-diphenylethyl)-1-(2,4-dinitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-amino-1,2-diphenylethyl)-1-(2,4-dinitrophenyl)methanesulfonamide
PubChem CID59537450
Molecular FormulaC21H20N4O6S
Molecular Weight456.48 g/mol
Exact Mass456.11
IUPAC NameN-(2-amino-1,2-diphenylethyl)-1-(2,4-dinitrophenyl)methanesulfonamide
SMILESNC(c1ccccc1)C(NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C21H20N4O6S/c22-20(15-7-3-1-4-8-15)21(16-9-5-2-6-10-16)23-32(30,31)14-17-11-12-18(24(26)27)13-19(17)25(28)29/h1-13,20-21,23H,14,22H2
InChIKeyNGNTYENAKOJWND-UHFFFAOYSA-N
XLogP3.36
TPSA158.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-nitrophenyl)methanesulfonamide
CID 59537384
N-(2-amino-1,2-diphenylethyl)-1-(2-phenylphenyl)methanesulfonamide
CID 59537380
N-(2-amino-1,2-diphenylethyl)-1-(3,5-diphenylphenyl)methanesulfonamide
CID 59537367
(2,4-dinitrophenyl)methanesulfonyl chloride
CID 18411991
N-(2-amino-1,2-diphenylethyl)-1-(4-phenylphenyl)methanesulfonamide
CID 59537666
2-[(2,4-dinitrophenyl)methylsulfonyl]propanoic acid
CID 66222005
2-[(2-amino-1,2-diphenylethyl)sulfamoylmethyl]-N,N-dimethylbenzenesulfonamide
CID 59537578
N-(2-amino-1,2-diphenylethyl)-1-(4-chlorophenyl)methanesulfonamide
CID 59537526
N-(2-amino-1,2-diphenylethyl)-1-(3-chlorophenyl)methanesulfonamide
CID 59537632
N-(2-amino-1,2-diphenylethyl)-1-(2,6-diphenylphenyl)methanesulfonamide
CID 59537660
N-(2-amino-1,2-diphenylethyl)-1-[3,5-bis(trifluoromethyl)phenyl]methanesulfonamide
CID 59537598
N-(2-amino-1,2-diphenylethyl)-1-(3-methoxyphenyl)methanesulfonamide
CID 59537325

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1,2-diphenylethyl)-1-(2,4-dinitrophenyl)methanesulfonamide?
The IUPAC name of N-(2-amino-1,2-diphenylethyl)-1-(2,4-dinitrophenyl)methanesulfonamide (CID 59537450) is N-(2-amino-1,2-diphenylethyl)-1-(2,4-dinitrophenyl)methanesulfonamide.
What is the SMILES notation for N-(2-amino-1,2-diphenylethyl)-1-(2,4-dinitrophenyl)methanesulfonamide?
The canonical SMILES for N-(2-amino-1,2-diphenylethyl)-1-(2,4-dinitrophenyl)methanesulfonamide is NC(c1ccccc1)C(NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N-(2-amino-1,2-diphenylethyl)-1-(2,4-dinitrophenyl)methanesulfonamide?
The InChIKey is NGNTYENAKOJWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6S/c22-20(15-7-3-1-4-8-15)21(16-9-5-2-6-10-16)23-32(30,31)14-17-11-12-18(24(26)27)13-19(17)25(28)29/h1-13,20-21,23H,14,22H2.
What are the key properties of N-(2-amino-1,2-diphenylethyl)-1-(2,4-dinitrophenyl)methanesulfonamide?
N-(2-amino-1,2-diphenylethyl)-1-(2,4-dinitrophenyl)methanesulfonamide has a molecular weight of 456.48 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1,2-diphenylethyl)-1-(2,4-dinitrophenyl)methanesulfonamide is sourced from PubChem (CID 59537450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).