N-[(4-bromophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C21H22BrF4N3O5S — CID 146058874

IUPACN-[(4-bromophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(F)cc1)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21BrFN3O3S.C2HF3O2/c20-16-3-1-15(2-4-16)13-24(14-19(25)23-11-9-22-10-12-23)28(26,27)18-7-5-17(21)6-8-18;3-2(4,5)1(6)7/h1-8,22H,9-14H2;(H,6,7)
InChIKeyWDZMLWFYRPZTDW-UHFFFAOYSA-N
MW584.39 g/mol
LogP2.84
Rot. Bonds6

About N-[(4-bromophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

N-[(4-bromophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146058874) has the molecular formula C21H22BrF4N3O5S and a molecular weight of 584.39 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID146058874
Molecular FormulaC21H22BrF4N3O5S
Molecular Weight584.39 g/mol
Exact Mass583.04
IUPAC NameN-[(4-bromophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(F)cc1)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21BrFN3O3S.C2HF3O2/c20-16-3-1-15(2-4-16)13-24(14-19(25)23-11-9-22-10-12-23)28(26,27)18-7-5-17(21)6-8-18;3-2(4,5)1(6)7/h1-8,22H,9-14H2;(H,6,7)
InChIKeyWDZMLWFYRPZTDW-UHFFFAOYSA-N
XLogP2.84
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.39
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058873
N-benzyl-4-bromo-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934309
4-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058853
N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788500
4-ethyl-N-[(4-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056549
N-benzyl-4-bromo-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1120651
N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058640
4-bromo-N-cyclopropyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056434
N-[(4-bromophenyl)methyl]-4-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 1290646
N-[(4-bromophenyl)methyl]-3-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146058513
N-benzyl-4-fluoro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 3779168
4-ethoxy-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146065530

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(4-bromophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146058874) is N-[(4-bromophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(4-bromophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(F)cc1)N1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4-bromophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is WDZMLWFYRPZTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrFN3O3S.C2HF3O2/c20-16-3-1-15(2-4-16)13-24(14-19(25)23-11-9-22-10-12-23)28(26,27)18-7-5-17(21)6-8-18;3-2(4,5)1(6)7/h1-8,22H,9-14H2;(H,6,7).
What are the key properties of N-[(4-bromophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-[(4-bromophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 584.39 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146058874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).