N-(2-amino-2-phenylethyl)-4-methyl-2-nitrobenzenesulfonamide

C15H17N3O4S — CID 84591511

IUPACN-(2-amino-2-phenylethyl)-4-methyl-2-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(N)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O4S/c1-11-7-8-15(14(9-11)18(19)20)23(21,22)17-10-13(16)12-5-3-2-4-6-12/h2-9,13,17H,10,16H2,1H3
InChIKeyWVWFUMMDFPLKBJ-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.88
Rot. Bonds6

About N-(2-amino-2-phenylethyl)-4-methyl-2-nitrobenzenesulfonamide

N-(2-amino-2-phenylethyl)-4-methyl-2-nitrobenzenesulfonamide (PubChem CID 84591511) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is N-(2-amino-2-phenylethyl)-4-methyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-amino-2-phenylethyl)-4-methyl-2-nitrobenzenesulfonamide
PubChem CID84591511
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC NameN-(2-amino-2-phenylethyl)-4-methyl-2-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(N)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O4S/c1-11-7-8-15(14(9-11)18(19)20)23(21,22)17-10-13(16)12-5-3-2-4-6-12/h2-9,13,17H,10,16H2,1H3
InChIKeyWVWFUMMDFPLKBJ-UHFFFAOYSA-N
XLogP1.88
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.88
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-2-phenylethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 119976158
N-(2-amino-2-phenylethyl)-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120709313
N-(2-amino-2-phenylethyl)-2,5-dimethylbenzenesulfonamide;hydrochloride
CID 119976287
4-methyl-N-[2-[(4-methyl-2-nitrophenyl)sulfonylamino]phenyl]-2-nitrobenzenesulfonamide
CID 100971716
N-(2-amino-2-phenylethyl)-2-fluoro-6-nitrobenzenesulfonamide
CID 84591509
N-[(2S)-2-amino-2-phenylethyl]-3-fluoro-5-methylbenzenesulfonamide
CID 97238580
N-(2-amino-2-phenylethyl)-4-methoxy-2-methylbenzenesulfonamide
CID 75386776
N-[4-(hydroxymethyl)phenyl]-4-methyl-2-nitrobenzenesulfonamide
CID 90841659
N'-(4-fluoro-5-methyl-2-nitrophenyl)-1-phenylethane-1,2-diamine
CID 103594153
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-fluoro-6-nitrobenzenesulfonamide
CID 119975996
N-(2-amino-2-phenylethyl)-2,3-dichlorobenzenesulfonamide
CID 43605705
N-[(2R)-2-amino-2-phenylethyl]methanesulfonamide
CID 10656269

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-phenylethyl)-4-methyl-2-nitrobenzenesulfonamide?
The IUPAC name of N-(2-amino-2-phenylethyl)-4-methyl-2-nitrobenzenesulfonamide (CID 84591511) is N-(2-amino-2-phenylethyl)-4-methyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-amino-2-phenylethyl)-4-methyl-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-amino-2-phenylethyl)-4-methyl-2-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(N)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-amino-2-phenylethyl)-4-methyl-2-nitrobenzenesulfonamide?
The InChIKey is WVWFUMMDFPLKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-11-7-8-15(14(9-11)18(19)20)23(21,22)17-10-13(16)12-5-3-2-4-6-12/h2-9,13,17H,10,16H2,1H3.
What are the key properties of N-(2-amino-2-phenylethyl)-4-methyl-2-nitrobenzenesulfonamide?
N-(2-amino-2-phenylethyl)-4-methyl-2-nitrobenzenesulfonamide has a molecular weight of 335.39 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-phenylethyl)-4-methyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 84591511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).