N-tert-butyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide

C22H28FN3O4S — CID 126201913

IUPACN-tert-butyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H28FN3O4S/c1-22(2,3)24-31(28,29)20-10-8-19(9-11-20)30-16-21(27)26-14-12-25(13-15-26)18-6-4-17(23)5-7-18/h4-11,24H,12-16H2,1-3H3
InChIKeyKEAPEVOJOHLJRD-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.63
Rot. Bonds6

About N-tert-butyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide

N-tert-butyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide (PubChem CID 126201913) has the molecular formula C22H28FN3O4S and a molecular weight of 449.55 g/mol. Its IUPAC name is N-tert-butyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
PubChem CID126201913
Molecular FormulaC22H28FN3O4S
Molecular Weight449.55 g/mol
Exact Mass449.18
IUPAC NameN-tert-butyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H28FN3O4S/c1-22(2,3)24-31(28,29)20-10-8-19(9-11-20)30-16-21(27)26-14-12-25(13-15-26)18-6-4-17(23)5-7-18/h4-11,24H,12-16H2,1-3H3
InChIKeyKEAPEVOJOHLJRD-UHFFFAOYSA-N
XLogP2.63
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-butan-2-yl]-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
CID 126210865
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 45374724
4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-(2-phenylethyl)benzenesulfonamide
CID 2942380
1-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propan-1-one
CID 7494455
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 27125800
4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 41140882
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 126149902
1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 113076572
N-cyclopentyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide
CID 45374149
N-[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-4-methylbenzenesulfonamide
CID 50823739
N-(3,5-dimethylphenyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide
CID 4010850
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 4822189

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide?
The IUPAC name of N-tert-butyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide (CID 126201913) is N-tert-butyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-tert-butyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide?
The InChIKey is KEAPEVOJOHLJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4S/c1-22(2,3)24-31(28,29)20-10-8-19(9-11-20)30-16-21(27)26-14-12-25(13-15-26)18-6-4-17(23)5-7-18/h4-11,24H,12-16H2,1-3H3.
What are the key properties of N-tert-butyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide?
N-tert-butyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide has a molecular weight of 449.55 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide is sourced from PubChem (CID 126201913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).