N-[(2S)-2-amino-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-N-propan-2-ylbenzenesulfonamide;hydrochloride

C18H20ClF4N3O4S — CID 90190489

IUPACN-[(2S)-2-amino-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-N-propan-2-ylbenzenesulfonamide;hydrochloride
SMILESCC(C)N(C[C@@H](N)c1ccc(F)c(C(F)(F)F)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C18H19F4N3O4S.ClH/c1-11(2)24(30(28,29)14-6-4-13(5-7-14)25(26)27)10-17(23)12-3-8-16(19)15(9-12)18(20,21)22;/h3-9,11,17H,10,23H2,1-2H3;1H/t17-;/m1./s1
InChIKeyRHLXPNQHLNJFIO-UNTBIKODSA-N
MW485.89 g/mol
LogP4.27
Rot. Bonds7

About N-[(2S)-2-amino-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-N-propan-2-ylbenzenesulfonamide;hydrochloride

N-[(2S)-2-amino-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-N-propan-2-ylbenzenesulfonamide;hydrochloride (PubChem CID 90190489) has the molecular formula C18H20ClF4N3O4S and a molecular weight of 485.89 g/mol. Its IUPAC name is N-[(2S)-2-amino-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-N-propan-2-ylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-2-amino-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-N-propan-2-ylbenzenesulfonamide;hydrochloride
PubChem CID90190489
Molecular FormulaC18H20ClF4N3O4S
Molecular Weight485.89 g/mol
Exact Mass485.08
IUPAC NameN-[(2S)-2-amino-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-N-propan-2-ylbenzenesulfonamide;hydrochloride
SMILESCC(C)N(C[C@@H](N)c1ccc(F)c(C(F)(F)F)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C18H19F4N3O4S.ClH/c1-11(2)24(30(28,29)14-6-4-13(5-7-14)25(26)27)10-17(23)12-3-8-16(19)15(9-12)18(20,21)22;/h3-9,11,17H,10,23H2,1-2H3;1H/t17-;/m1./s1
InChIKeyRHLXPNQHLNJFIO-UNTBIKODSA-N
XLogP4.27
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.89
LogP ≤ 54.27
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-[(2S)-2-amino-2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 90189929
N-[(2R)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 90190650
N-[(2S)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide
CID 90190067
N-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 77175397
(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171222184
N-[2-amino-2-(3-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 66716549
N-[(2R)-2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide
CID 90190285
(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-amine;hydrochloride
CID 171202601
N-[2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 66714340
N-(1-aminopropan-2-yl)-4-fluoro-N-methyl-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119982967
N-[(2R)-2-amino-2-(2,4,5-trifluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 90190057
N-[(2S)-2-amino-2-(4-chloro-3-methylphenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 90190180

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-N-propan-2-ylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[(2S)-2-amino-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-N-propan-2-ylbenzenesulfonamide;hydrochloride (CID 90190489) is N-[(2S)-2-amino-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-N-propan-2-ylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[(2S)-2-amino-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-N-propan-2-ylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[(2S)-2-amino-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-N-propan-2-ylbenzenesulfonamide;hydrochloride is CC(C)N(C[C@@H](N)c1ccc(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-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-N-propan-2-ylbenzenesulfonamide;hydrochloride?
The InChIKey is RHLXPNQHLNJFIO-UNTBIKODSA-N. The full InChI is InChI=1S/C18H19F4N3O4S.ClH/c1-11(2)24(30(28,29)14-6-4-13(5-7-14)25(26)27)10-17(23)12-3-8-16(19)15(9-12)18(20,21)22;/h3-9,11,17H,10,23H2,1-2H3;1H/t17-;/m1./s1.
What are the key properties of N-[(2S)-2-amino-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-N-propan-2-ylbenzenesulfonamide;hydrochloride?
N-[(2S)-2-amino-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-N-propan-2-ylbenzenesulfonamide;hydrochloride has a molecular weight of 485.89 g/mol, XLogP of 4.27, 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-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-N-propan-2-ylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 90190489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).