N-[2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide

C16H15ClF3N3O5S — CID 66714340

IUPACN-[2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide
SMILESCN(CC(N)c1ccc(OC(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15ClF3N3O5S/c1-22(29(26,27)12-5-3-11(4-6-12)23(24)25)9-14(21)10-2-7-15(13(17)8-10)28-16(18,19)20/h2-8,14H,9,21H2,1H3
InChIKeyALAZWGZRERZNEY-UHFFFAOYSA-N
MW453.83 g/mol
LogP3.47
Rot. Bonds7

About N-[2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide

N-[2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide (PubChem CID 66714340) has the molecular formula C16H15ClF3N3O5S and a molecular weight of 453.83 g/mol. Its IUPAC name is N-[2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide
PubChem CID66714340
Molecular FormulaC16H15ClF3N3O5S
Molecular Weight453.83 g/mol
Exact Mass453.04
IUPAC NameN-[2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide
SMILESCN(CC(N)c1ccc(OC(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15ClF3N3O5S/c1-22(29(26,27)12-5-3-11(4-6-12)23(24)25)9-14(21)10-2-7-15(13(17)8-10)28-16(18,19)20/h2-8,14H,9,21H2,1H3
InChIKeyALAZWGZRERZNEY-UHFFFAOYSA-N
XLogP3.47
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.83
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2S)-2-amino-2-(4-chloro-3-methylphenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 90190180
N-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 77175397
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
(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171227788
N-[(2S)-2-amino-2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 90189929
N-[(2S)-2-amino-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 90190489
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-1-amine
CID 171208200
(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-1-amine
CID 171227782
3-chloro-4-methoxy-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 55681731
N-[(2S)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide
CID 90190067
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride
CID 171208195

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide (CID 66714340) is N-[2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide is CN(CC(N)c1ccc(OC(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide?
The InChIKey is ALAZWGZRERZNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O5S/c1-22(29(26,27)12-5-3-11(4-6-12)23(24)25)9-14(21)10-2-7-15(13(17)8-10)28-16(18,19)20/h2-8,14H,9,21H2,1H3.
What are the key properties of N-[2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide?
N-[2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide has a molecular weight of 453.83 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 66714340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).