2-[(2S)-2-amino-2-[3-(difluoromethyl)-4-fluorophenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride

C16H17ClF3N3O4S — CID 140687947

IUPAC2-[(2S)-2-amino-2-[3-(difluoromethyl)-4-fluorophenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
SMILESCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1C[C@H](N)c1ccc(F)c(C(F)F)c1.Cl
InChIInChI=1S/C16H16F3N3O4S.ClH/c1-21-27(25,26)15-5-3-11(22(23)24)6-10(15)8-14(20)9-2-4-13(17)12(7-9)16(18)19;/h2-7,14,16,21H,8,20H2,1H3;1H/t14-;/m0./s1
InChIKeyCBWUGXJEJXDLBM-UQKRIMTDSA-N
MW439.84 g/mol
LogP3.24
Rot. Bonds7

About 2-[(2S)-2-amino-2-[3-(difluoromethyl)-4-fluorophenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride

2-[(2S)-2-amino-2-[3-(difluoromethyl)-4-fluorophenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride (PubChem CID 140687947) has the molecular formula C16H17ClF3N3O4S and a molecular weight of 439.84 g/mol. Its IUPAC name is 2-[(2S)-2-amino-2-[3-(difluoromethyl)-4-fluorophenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-[(2S)-2-amino-2-[3-(difluoromethyl)-4-fluorophenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
PubChem CID140687947
Molecular FormulaC16H17ClF3N3O4S
Molecular Weight439.84 g/mol
Exact Mass439.06
IUPAC Name2-[(2S)-2-amino-2-[3-(difluoromethyl)-4-fluorophenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
SMILESCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1C[C@H](N)c1ccc(F)c(C(F)F)c1.Cl
InChIInChI=1S/C16H16F3N3O4S.ClH/c1-21-27(25,26)15-5-3-11(22(23)24)6-10(15)8-14(20)9-2-4-13(17)12(7-9)16(18)19;/h2-7,14,16,21H,8,20H2,1H3;1H/t14-;/m0./s1
InChIKeyCBWUGXJEJXDLBM-UQKRIMTDSA-N
XLogP3.24
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.84
LogP ≤ 53.24
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

2-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 140687976
2-ethyl-N-methyl-4-nitrobenzenesulfonamide
CID 158476793
N,2-dimethyl-4-nitrobenzenesulfonamide
CID 37477651
(1R)-1-(2-fluoro-5-nitrophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171205958
2-hydrazinyl-N-methyl-4-nitrobenzenesulfonamide
CID 43142196
2-[3-amino-3-(dimethylamino)propyl]-N-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 70466543
1-(2-fluoro-5-nitrophenyl)-N-methylmethanamine
CID 82669041
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylethanesulfonamide
CID 106337659
1-(2-fluoro-5-nitrophenyl)-2-methylpropane-2-sulfonamide
CID 129030640
3-amino-3-(2-fluoro-5-nitrophenyl)propan-1-ol;hydrochloride
CID 170874535
(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171241616
(1R)-2-cyclopropyl-1-(2-fluoro-5-nitrophenyl)ethanamine
CID 171205959

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-2-[3-(difluoromethyl)-4-fluorophenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of 2-[(2S)-2-amino-2-[3-(difluoromethyl)-4-fluorophenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride (CID 140687947) is 2-[(2S)-2-amino-2-[3-(difluoromethyl)-4-fluorophenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-[(2S)-2-amino-2-[3-(difluoromethyl)-4-fluorophenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for 2-[(2S)-2-amino-2-[3-(difluoromethyl)-4-fluorophenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride is CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1C[C@H](N)c1ccc(F)c(C(F)F)c1.Cl.
What is the InChIKey of 2-[(2S)-2-amino-2-[3-(difluoromethyl)-4-fluorophenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is CBWUGXJEJXDLBM-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H16F3N3O4S.ClH/c1-21-27(25,26)15-5-3-11(22(23)24)6-10(15)8-14(20)9-2-4-13(17)12(7-9)16(18)19;/h2-7,14,16,21H,8,20H2,1H3;1H/t14-;/m0./s1.
What are the key properties of 2-[(2S)-2-amino-2-[3-(difluoromethyl)-4-fluorophenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride?
2-[(2S)-2-amino-2-[3-(difluoromethyl)-4-fluorophenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 439.84 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-2-[3-(difluoromethyl)-4-fluorophenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 140687947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).