4-bromo-N-butyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C18H27BrF3N3O6S2 — CID 146061770

IUPAC4-bromo-N-butyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCCCN(CCS(=O)(=O)N1CCNCC1)S(=O)(=O)c1ccc(Br)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26BrN3O4S2.C2HF3O2/c1-2-3-10-20(26(23,24)16-6-4-15(17)5-7-16)13-14-25(21,22)19-11-8-18-9-12-19;3-2(4,5)1(6)7/h4-7,18H,2-3,8-14H2,1H3;(H,6,7)
InChIKeyGEMCPAIIKYZEKC-UHFFFAOYSA-N
MW582.46 g/mol
LogP2.11
Rot. Bonds9

About 4-bromo-N-butyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

4-bromo-N-butyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146061770) has the molecular formula C18H27BrF3N3O6S2 and a molecular weight of 582.46 g/mol. Its IUPAC name is 4-bromo-N-butyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-bromo-N-butyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID146061770
Molecular FormulaC18H27BrF3N3O6S2
Molecular Weight582.46 g/mol
Exact Mass581.05
IUPAC Name4-bromo-N-butyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCCCN(CCS(=O)(=O)N1CCNCC1)S(=O)(=O)c1ccc(Br)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26BrN3O4S2.C2HF3O2/c1-2-3-10-20(26(23,24)16-6-4-15(17)5-7-16)13-14-25(21,22)19-11-8-18-9-12-19;3-2(4,5)1(6)7/h4-7,18H,2-3,8-14H2,1H3;(H,6,7)
InChIKeyGEMCPAIIKYZEKC-UHFFFAOYSA-N
XLogP2.11
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.46
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146061723
N-ethyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146061729
4-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146061694
N-butyl-4-ethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056699
4-fluoro-N-(3-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971419
4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056610
4-fluoro-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971322
4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056500
4-chloro-N-(3-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971418
4-bromo-N-cyclopropyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056434
N-[(4-bromophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058874
4-bromo-N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057504

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-butyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-bromo-N-butyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146061770) is 4-bromo-N-butyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-bromo-N-butyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-bromo-N-butyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is CCCCN(CCS(=O)(=O)N1CCNCC1)S(=O)(=O)c1ccc(Br)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-bromo-N-butyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is GEMCPAIIKYZEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O4S2.C2HF3O2/c1-2-3-10-20(26(23,24)16-6-4-15(17)5-7-16)13-14-25(21,22)19-11-8-18-9-12-19;3-2(4,5)1(6)7/h4-7,18H,2-3,8-14H2,1H3;(H,6,7).
What are the key properties of 4-bromo-N-butyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
4-bromo-N-butyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 582.46 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-butyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146061770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).