4-bromo-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C21H24BrF3N2O4S — CID 67228370

IUPAC4-bromo-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCCN1CCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23BrN2O2S.C2HF3O2/c1-2-11-22-12-9-15-3-6-18(14-16(15)10-13-22)21-25(23,24)19-7-4-17(20)5-8-19;3-2(4,5)1(6)7/h3-8,14,21H,2,9-13H2,1H3;(H,6,7)
InChIKeyYQDIUERJSXFPRD-UHFFFAOYSA-N
MW537.40 g/mol
LogP4.69
Rot. Bonds5

About 4-bromo-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

4-bromo-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 67228370) has the molecular formula C21H24BrF3N2O4S and a molecular weight of 537.40 g/mol. Its IUPAC name is 4-bromo-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-bromo-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID67228370
Molecular FormulaC21H24BrF3N2O4S
Molecular Weight537.40 g/mol
Exact Mass536.06
IUPAC Name4-bromo-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCCN1CCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23BrN2O2S.C2HF3O2/c1-2-11-22-12-9-15-3-6-18(14-16(15)10-13-22)21-25(23,24)19-7-4-17(20)5-8-19;3-2(4,5)1(6)7/h3-8,14,21H,2,9-13H2,1H3;(H,6,7)
InChIKeyYQDIUERJSXFPRD-UHFFFAOYSA-N
XLogP4.69
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.40
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)naphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 67228824
4-tert-butyl-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;hydrochloride
CID 67228465
4-bromo-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926647
N-[3-(2-methylbutyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 67228760
[(2R)-6-[(4-bromophenyl)sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-propylcarbamic acid
CID 142689469
N-propyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062369
4-bromo-N-(1-butyl-2-oxo-3,4-dihydroquinolin-6-yl)benzenesulfonamide
CID 16927461
N-butan-2-yl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146061910
N-butyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062335
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-ethylbenzenesulfonamide
CID 16943705
4-chloro-N-(1-propanoyl-3,4-dihydro-2H-quinolin-7-yl)benzenesulfonamide
CID 27604773
5-[(4-bromophenyl)sulfonylamino]-N-(2-methoxyethyl)-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146062449

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-bromo-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 67228370) is 4-bromo-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-bromo-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-bromo-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is CCCN1CCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-bromo-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is YQDIUERJSXFPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O2S.C2HF3O2/c1-2-11-22-12-9-15-3-6-18(14-16(15)10-13-22)21-25(23,24)19-7-4-17(20)5-8-19;3-2(4,5)1(6)7/h3-8,14,21H,2,9-13H2,1H3;(H,6,7).
What are the key properties of 4-bromo-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
4-bromo-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 537.40 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67228370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).