N-(2-bromo-1-naphthalen-2-ylethyl)-4-(trifluoromethyl)benzenesulfonamide

C19H15BrF3NO2S — CID 122227607

IUPACN-(2-bromo-1-naphthalen-2-ylethyl)-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC(CBr)c1ccc2ccccc2c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H15BrF3NO2S/c20-12-18(15-6-5-13-3-1-2-4-14(13)11-15)24-27(25,26)17-9-7-16(8-10-17)19(21,22)23/h1-11,18,24H,12H2
InChIKeyBMYQVZLEFLELSC-UHFFFAOYSA-N
MW458.30 g/mol
LogP5.27
Rot. Bonds5

About N-(2-bromo-1-naphthalen-2-ylethyl)-4-(trifluoromethyl)benzenesulfonamide

N-(2-bromo-1-naphthalen-2-ylethyl)-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 122227607) has the molecular formula C19H15BrF3NO2S and a molecular weight of 458.30 g/mol. Its IUPAC name is N-(2-bromo-1-naphthalen-2-ylethyl)-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-1-naphthalen-2-ylethyl)-4-(trifluoromethyl)benzenesulfonamide
PubChem CID122227607
Molecular FormulaC19H15BrF3NO2S
Molecular Weight458.30 g/mol
Exact Mass457.00
IUPAC NameN-(2-bromo-1-naphthalen-2-ylethyl)-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC(CBr)c1ccc2ccccc2c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H15BrF3NO2S/c20-12-18(15-6-5-13-3-1-2-4-14(13)11-15)24-27(25,26)17-9-7-16(8-10-17)19(21,22)23/h1-11,18,24H,12H2
InChIKeyBMYQVZLEFLELSC-UHFFFAOYSA-N
XLogP5.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.30
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(1-naphthalen-2-ylethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 3856881
N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 164862402
4-methoxy-N-[(1R,2S)-2-[(4-methoxyphenyl)sulfonylamino]-1,2-dinaphthalen-2-ylethyl]benzenesulfonamide
CID 2794488
N-(2-hydroxy-1-phenylethyl)naphthalene-2-sulfonamide
CID 3557197
N-[(1S)-2-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-4-phenoxybenzenesulfonamide
CID 164862066
N-(phenoxymethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 70132879
N-[(1S)-1,2-diphenylethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 163444652
4-propan-2-yl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3791590
[(E)-3-[4-(trifluoromethyl)phenyl]butan-2-ylideneamino] naphthalene-2-sulfonate
CID 53342119
1-[(2R)-1-bromopropan-2-yl]-4-(trifluoromethyl)benzene
CID 97006533
(4-nitrophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-naphthalen-2-ylpropanoate
CID 135065452
N-(2,2,2-trifluoroethoxy)naphthalene-2-sulfonamide
CID 82715252

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-1-naphthalen-2-ylethyl)-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(2-bromo-1-naphthalen-2-ylethyl)-4-(trifluoromethyl)benzenesulfonamide (CID 122227607) is N-(2-bromo-1-naphthalen-2-ylethyl)-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(2-bromo-1-naphthalen-2-ylethyl)-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(2-bromo-1-naphthalen-2-ylethyl)-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NC(CBr)c1ccc2ccccc2c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(2-bromo-1-naphthalen-2-ylethyl)-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BMYQVZLEFLELSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF3NO2S/c20-12-18(15-6-5-13-3-1-2-4-14(13)11-15)24-27(25,26)17-9-7-16(8-10-17)19(21,22)23/h1-11,18,24H,12H2.
What are the key properties of N-(2-bromo-1-naphthalen-2-ylethyl)-4-(trifluoromethyl)benzenesulfonamide?
N-(2-bromo-1-naphthalen-2-ylethyl)-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 458.30 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-1-naphthalen-2-ylethyl)-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 122227607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).