4-bromo-N-cyclopropyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C18H23BrF3N3O5S — CID 146056434

IUPAC4-bromo-N-cyclopropyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCN(C1CC1)S(=O)(=O)c1ccc(Br)cc1)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22BrN3O3S.C2HF3O2/c17-13-1-5-15(6-2-13)24(22,23)20(14-3-4-14)10-7-16(21)19-11-8-18-9-12-19;3-2(4,5)1(6)7/h1-2,5-6,14,18H,3-4,7-12H2;(H,6,7)
InChIKeyCDBQDKMQEQGAKD-UHFFFAOYSA-N
MW530.36 g/mol
LogP2.06
Rot. Bonds6

About 4-bromo-N-cyclopropyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

4-bromo-N-cyclopropyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146056434) has the molecular formula C18H23BrF3N3O5S and a molecular weight of 530.36 g/mol. Its IUPAC name is 4-bromo-N-cyclopropyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-bromo-N-cyclopropyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID146056434
Molecular FormulaC18H23BrF3N3O5S
Molecular Weight530.36 g/mol
Exact Mass529.05
IUPAC Name4-bromo-N-cyclopropyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCN(C1CC1)S(=O)(=O)c1ccc(Br)cc1)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22BrN3O3S.C2HF3O2/c17-13-1-5-15(6-2-13)24(22,23)20(14-3-4-14)10-7-16(21)19-11-8-18-9-12-19;3-2(4,5)1(6)7/h1-2,5-6,14,18H,3-4,7-12H2;(H,6,7)
InChIKeyCDBQDKMQEQGAKD-UHFFFAOYSA-N
XLogP2.06
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.36
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-3,4-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056430
N-cyclopentyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058585
N-cycloheptyl-4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50775957
N-cyclopentyl-4-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776137
N-cyclopropyl-2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056436
N-[(4-bromophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058874
4-bromo-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146057244
4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056610
N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-bromo-N-cyclohexylbenzenesulfonamide
CID 42700904
4-bromo-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319298
N-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056519
N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058873

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-cyclopropyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-bromo-N-cyclopropyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146056434) is 4-bromo-N-cyclopropyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-bromo-N-cyclopropyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-bromo-N-cyclopropyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is O=C(CCN(C1CC1)S(=O)(=O)c1ccc(Br)cc1)N1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-bromo-N-cyclopropyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is CDBQDKMQEQGAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O3S.C2HF3O2/c17-13-1-5-15(6-2-13)24(22,23)20(14-3-4-14)10-7-16(21)19-11-8-18-9-12-19;3-2(4,5)1(6)7/h1-2,5-6,14,18H,3-4,7-12H2;(H,6,7).
What are the key properties of 4-bromo-N-cyclopropyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
4-bromo-N-cyclopropyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 530.36 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-cyclopropyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146056434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).