N-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide

C16H16F3N3O4S — CID 77175397

IUPACN-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide
SMILESCN(CC(N)c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16F3N3O4S/c1-21(27(25,26)14-8-6-13(7-9-14)22(23)24)10-15(20)11-2-4-12(5-3-11)16(17,18)19/h2-9,15H,10,20H2,1H3
InChIKeyBNOKXKQHXSHDQA-UHFFFAOYSA-N
MW403.38 g/mol
LogP2.93
Rot. Bonds6

About N-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide

N-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide (PubChem CID 77175397) has the molecular formula C16H16F3N3O4S and a molecular weight of 403.38 g/mol. Its IUPAC name is N-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide
PubChem CID77175397
Molecular FormulaC16H16F3N3O4S
Molecular Weight403.38 g/mol
Exact Mass403.08
IUPAC NameN-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide
SMILESCN(CC(N)c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16F3N3O4S/c1-21(27(25,26)14-8-6-13(7-9-14)22(23)24)10-15(20)11-2-4-12(5-3-11)16(17,18)19/h2-9,15H,10,20H2,1H3
InChIKeyBNOKXKQHXSHDQA-UHFFFAOYSA-N
XLogP2.93
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
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-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 66714340
N-[2-amino-2-(3-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 66716549
N-[(2R)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 90190650
N-[(2S)-2-amino-2-(4-chloro-3-methylphenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 90190180
N-[(2R)-2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide
CID 90190285
N-[(2S)-2-amino-2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 90189929
(1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butan-1-amine;hydrochloride
CID 171198257
N-[(2S)-2-amino-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 90190489
1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride
CID 174710355
N-(3-aminopropyl)-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 115319055
N-[(2S)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide
CID 90190067
4-nitroaniline;4-(trifluoromethyl)aniline
CID 175448311

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide (CID 77175397) is N-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide is CN(CC(N)c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide?
The InChIKey is BNOKXKQHXSHDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O4S/c1-21(27(25,26)14-8-6-13(7-9-14)22(23)24)10-15(20)11-2-4-12(5-3-11)16(17,18)19/h2-9,15H,10,20H2,1H3.
What are the key properties of N-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide?
N-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide has a molecular weight of 403.38 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 77175397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).