N-[(2R)-butan-2-yl]-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide

C22H28FN3O4S — CID 126210865

IUPACN-[(2R)-butan-2-yl]-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
SMILESCC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H28FN3O4S/c1-3-17(2)24-31(28,29)21-10-8-20(9-11-21)30-16-22(27)26-14-12-25(13-15-26)19-6-4-18(23)5-7-19/h4-11,17,24H,3,12-16H2,1-2H3/t17-/m1/s1
InChIKeyIYCUUZCZADIRFJ-QGZVFWFLSA-N
MW449.55 g/mol
LogP2.63
Rot. Bonds8

About N-[(2R)-butan-2-yl]-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide

N-[(2R)-butan-2-yl]-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide (PubChem CID 126210865) has the molecular formula C22H28FN3O4S and a molecular weight of 449.55 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
PubChem CID126210865
Molecular FormulaC22H28FN3O4S
Molecular Weight449.55 g/mol
Exact Mass449.18
IUPAC NameN-[(2R)-butan-2-yl]-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
SMILESCC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H28FN3O4S/c1-3-17(2)24-31(28,29)21-10-8-20(9-11-21)30-16-22(27)26-14-12-25(13-15-26)19-6-4-18(23)5-7-19/h4-11,17,24H,3,12-16H2,1-2H3/t17-/m1/s1
InChIKeyIYCUUZCZADIRFJ-QGZVFWFLSA-N
XLogP2.63
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
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-tert-butyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
CID 126201913
4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 41140882
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 45374724
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 126149902
4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-(2-phenylethyl)benzenesulfonamide
CID 2942380
N-butan-2-yl-4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
CID 11837025
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
ethyl 1-[2-[4-[[(2S)-butan-2-yl]sulfamoyl]phenoxy]acetyl]piperidine-4-carboxylate
CID 126199408
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 4108947
4-ethoxy-N-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30144454
2-[4-[[(2S)-butan-2-yl]sulfamoyl]phenoxy]acetate
CID 6957905

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide?
The IUPAC name of N-[(2R)-butan-2-yl]-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide (CID 126210865) is N-[(2R)-butan-2-yl]-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide is CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-[(2R)-butan-2-yl]-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide?
The InChIKey is IYCUUZCZADIRFJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28FN3O4S/c1-3-17(2)24-31(28,29)21-10-8-20(9-11-21)30-16-22(27)26-14-12-25(13-15-26)19-6-4-18(23)5-7-19/h4-11,17,24H,3,12-16H2,1-2H3/t17-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide?
N-[(2R)-butan-2-yl]-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide has a molecular weight of 449.55 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide is sourced from PubChem (CID 126210865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).