N-[(2S)-2-amino-2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride

C18H18ClF6N3O4S — CID 90189929

IUPACN-[(2S)-2-amino-2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride
SMILESCCN(C[C@@H](N)c1ccc(C(F)(F)F)c(C(F)(F)F)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C18H17F6N3O4S.ClH/c1-2-26(32(30,31)13-6-4-12(5-7-13)27(28)29)10-16(25)11-3-8-14(17(19,20)21)15(9-11)18(22,23)24;/h3-9,16H,2,10,25H2,1H3;1H/t16-;/m1./s1
InChIKeyYQIGHRXOBHSQJZ-PKLMIRHRSA-N
MW521.87 g/mol
LogP4.76
Rot. Bonds7

About N-[(2S)-2-amino-2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride

N-[(2S)-2-amino-2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride (PubChem CID 90189929) has the molecular formula C18H18ClF6N3O4S and a molecular weight of 521.87 g/mol. Its IUPAC name is N-[(2S)-2-amino-2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-2-amino-2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride
PubChem CID90189929
Molecular FormulaC18H18ClF6N3O4S
Molecular Weight521.87 g/mol
Exact Mass521.06
IUPAC NameN-[(2S)-2-amino-2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride
SMILESCCN(C[C@@H](N)c1ccc(C(F)(F)F)c(C(F)(F)F)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C18H17F6N3O4S.ClH/c1-2-26(32(30,31)13-6-4-12(5-7-13)27(28)29)10-16(25)11-3-8-14(17(19,20)21)15(9-11)18(22,23)24;/h3-9,16H,2,10,25H2,1H3;1H/t16-;/m1./s1
InChIKeyYQIGHRXOBHSQJZ-PKLMIRHRSA-N
XLogP4.76
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.87
LogP ≤ 54.76
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-[(2R)-2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide
CID 90190285
N-[(2S)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide
CID 90190067
N-[(2S)-2-amino-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 90190489
N-[(2R)-2-amino-2-(2,4,5-trifluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 90190057
N-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 77175397
N-(2-aminoethyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 165493951
N-[(2R)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 90190650
4-amino-N,N-diethyl-3-(trifluoromethyl)benzenesulfonamide
CID 170459200
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-[(2S)-2-amino-2-(4-chloro-3-methylphenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 90190180
N-(2-aminoethyl)-N-[2-[2-aminoethyl-(4-nitrophenyl)sulfonylamino]ethyl]-4-nitrobenzenesulfonamide
CID 154451677

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[(2S)-2-amino-2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride (CID 90189929) is N-[(2S)-2-amino-2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[(2S)-2-amino-2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[(2S)-2-amino-2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride is CCN(C[C@@H](N)c1ccc(C(F)(F)F)c(C(F)(F)F)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of N-[(2S)-2-amino-2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is YQIGHRXOBHSQJZ-PKLMIRHRSA-N. The full InChI is InChI=1S/C18H17F6N3O4S.ClH/c1-2-26(32(30,31)13-6-4-12(5-7-13)27(28)29)10-16(25)11-3-8-14(17(19,20)21)15(9-11)18(22,23)24;/h3-9,16H,2,10,25H2,1H3;1H/t16-;/m1./s1.
What are the key properties of N-[(2S)-2-amino-2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride?
N-[(2S)-2-amino-2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 521.87 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 90189929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).