4-fluoro-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide

C17H28FN3O4S2 — CID 20971322

IUPAC4-fluoro-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
SMILESCC(C)CCN(CCS(=O)(=O)N1CCNCC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H28FN3O4S2/c1-15(2)7-10-21(27(24,25)17-5-3-16(18)4-6-17)13-14-26(22,23)20-11-8-19-9-12-20/h3-6,15,19H,7-14H2,1-2H3
InChIKeyZZNNXNNXHYBLCU-UHFFFAOYSA-N
MW421.56 g/mol
LogP1.10
Rot. Bonds9

About 4-fluoro-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide

4-fluoro-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide (PubChem CID 20971322) has the molecular formula C17H28FN3O4S2 and a molecular weight of 421.56 g/mol. Its IUPAC name is 4-fluoro-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
PubChem CID20971322
Molecular FormulaC17H28FN3O4S2
Molecular Weight421.56 g/mol
Exact Mass421.15
IUPAC Name4-fluoro-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
SMILESCC(C)CCN(CCS(=O)(=O)N1CCNCC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H28FN3O4S2/c1-15(2)7-10-21(27(24,25)17-5-3-16(18)4-6-17)13-14-26(22,23)20-11-8-19-9-12-20/h3-6,15,19H,7-14H2,1-2H3
InChIKeyZZNNXNNXHYBLCU-UHFFFAOYSA-N
XLogP1.10
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146061723
4-fluoro-N-(3-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971419
4-methoxy-N-(2-methoxyethyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971352
N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 20971380
3,4-dimethyl-N-(2-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971388
2,5-dimethyl-N-(2-methylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971432
4-bromo-N-butyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146061770
N-ethyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146061729
4-chloro-N-(3-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971418
4-methyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 92503869
N-(3-methylbutyl)-2-(4-methylphenyl)-N-(2-piperazin-1-ylsulfonylethyl)acetamide
CID 50819080
1-[4-(3-methylbutyl)phenyl]sulfonylpiperazine
CID 119961769

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide (CID 20971322) is 4-fluoro-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide is CC(C)CCN(CCS(=O)(=O)N1CCNCC1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide?
The InChIKey is ZZNNXNNXHYBLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O4S2/c1-15(2)7-10-21(27(24,25)17-5-3-16(18)4-6-17)13-14-26(22,23)20-11-8-19-9-12-20/h3-6,15,19H,7-14H2,1-2H3.
What are the key properties of 4-fluoro-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide?
4-fluoro-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide has a molecular weight of 421.56 g/mol, XLogP of 1.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide is sourced from PubChem (CID 20971322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).