N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-fluoro-6-nitrobenzenesulfonamide

C17H20FN3O4S — CID 119975996

IUPACN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-fluoro-6-nitrobenzenesulfonamide
SMILESCC(C)c1ccc(C(N)CNS(=O)(=O)c2c(F)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H20FN3O4S/c1-11(2)12-6-8-13(9-7-12)15(19)10-20-26(24,25)17-14(18)4-3-5-16(17)21(22)23/h3-9,11,15,20H,10,19H2,1-2H3
InChIKeyKBPOREWSXFBNPZ-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.84
Rot. Bonds7

About N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-fluoro-6-nitrobenzenesulfonamide

N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-fluoro-6-nitrobenzenesulfonamide (PubChem CID 119975996) has the molecular formula C17H20FN3O4S and a molecular weight of 381.43 g/mol. Its IUPAC name is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-fluoro-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-fluoro-6-nitrobenzenesulfonamide
PubChem CID119975996
Molecular FormulaC17H20FN3O4S
Molecular Weight381.43 g/mol
Exact Mass381.12
IUPAC NameN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-fluoro-6-nitrobenzenesulfonamide
SMILESCC(C)c1ccc(C(N)CNS(=O)(=O)c2c(F)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H20FN3O4S/c1-11(2)12-6-8-13(9-7-12)15(19)10-20-26(24,25)17-14(18)4-3-5-16(17)21(22)23/h3-9,11,15,20H,10,19H2,1-2H3
InChIKeyKBPOREWSXFBNPZ-UHFFFAOYSA-N
XLogP2.84
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.84
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

N-(2-amino-2-phenylethyl)-2-fluoro-6-nitrobenzenesulfonamide
CID 84591509
N-(2-aminoethyl)-2-fluoro-6-nitrobenzenesulfonamide
CID 86780511
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 119976054
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-methoxy-3-nitrobenzenesulfonamide;hydrochloride
CID 119976053
N-(2-amino-2-phenylethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 119976158
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-(4-nitrophenyl)methanesulfonamide
CID 119976062
N-(2-amino-2-phenylethyl)-4-methyl-2-nitrobenzenesulfonamide
CID 84591511
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]methanesulfonamide
CID 75431092
N-(2-amino-2-phenylethyl)-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120709313
N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-methyl-6-nitrobenzenesulfonamide
CID 51946490
1-(2-fluoro-6-nitrophenyl)ethanamine
CID 55282277
2-methyl-N-[2-methyl-3-(methylamino)propyl]-6-nitrobenzenesulfonamide
CID 115302908

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-fluoro-6-nitrobenzenesulfonamide?
The IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-fluoro-6-nitrobenzenesulfonamide (CID 119975996) is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-fluoro-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-fluoro-6-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-fluoro-6-nitrobenzenesulfonamide is CC(C)c1ccc(C(N)CNS(=O)(=O)c2c(F)cccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-fluoro-6-nitrobenzenesulfonamide?
The InChIKey is KBPOREWSXFBNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4S/c1-11(2)12-6-8-13(9-7-12)15(19)10-20-26(24,25)17-14(18)4-3-5-16(17)21(22)23/h3-9,11,15,20H,10,19H2,1-2H3.
What are the key properties of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-fluoro-6-nitrobenzenesulfonamide?
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-fluoro-6-nitrobenzenesulfonamide has a molecular weight of 381.43 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-fluoro-6-nitrobenzenesulfonamide is sourced from PubChem (CID 119975996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).