3-chloro-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide

C26H27ClFN3O4S — CID 2982300

IUPAC3-chloro-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3F)CC2)c(Cl)c1)c1ccccc1
InChIInChI=1S/C26H27ClFN3O4S/c1-19(20-7-3-2-4-8-20)29-36(33,34)21-11-12-25(22(27)17-21)35-18-26(32)31-15-13-30(14-16-31)24-10-6-5-9-23(24)28/h2-12,17,19,29H,13-16,18H2,1H3
InChIKeyDSKSCXKCSRBGKG-UHFFFAOYSA-N
MW532.04 g/mol
LogP4.25
Rot. Bonds8

About 3-chloro-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide

3-chloro-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide (PubChem CID 2982300) has the molecular formula C26H27ClFN3O4S and a molecular weight of 532.04 g/mol. Its IUPAC name is 3-chloro-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide
PubChem CID2982300
Molecular FormulaC26H27ClFN3O4S
Molecular Weight532.04 g/mol
Exact Mass531.14
IUPAC Name3-chloro-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3F)CC2)c(Cl)c1)c1ccccc1
InChIInChI=1S/C26H27ClFN3O4S/c1-19(20-7-3-2-4-8-20)29-36(33,34)21-11-12-25(22(27)17-21)35-18-26(32)31-15-13-30(14-16-31)24-10-6-5-9-23(24)28/h2-12,17,19,29H,13-16,18H2,1H3
InChIKeyDSKSCXKCSRBGKG-UHFFFAOYSA-N
XLogP4.25
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.04
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 126393741
2-[2-chloro-4-(1-phenylethylsulfamoyl)phenoxy]-N-(2-fluorophenyl)acetamide
CID 3457856
2-[2-chloro-4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]-N-[(1R)-1-phenylethyl]acetamide
CID 124550737
2-(4-bromo-2-chlorophenoxy)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 1233602
2-[2-chloro-4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]-N-[(1S)-1-phenylethyl]acetamide
CID 124550738
3-chloro-N-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzenesulfonamide
CID 94862849
N-tert-butyl-2-[2-chloro-4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 126381951
2-[2-chloro-4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 124550833
2-[2-chloro-4-(1-phenylethylsulfamoyl)phenoxy]-N-cyclopentylacetamide
CID 2981487
3-chloro-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]-N-propan-2-ylbenzenesulfonamide
CID 1264172
4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 41140882
2-[2-chloro-4-(1-phenylethylsulfamoyl)phenoxy]-N-(3-fluorophenyl)acetamide
CID 3618567

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide (CID 2982300) is 3-chloro-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide is CC(NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3F)CC2)c(Cl)c1)c1ccccc1.
What is the InChIKey of 3-chloro-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide?
The InChIKey is DSKSCXKCSRBGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O4S/c1-19(20-7-3-2-4-8-20)29-36(33,34)21-11-12-25(22(27)17-21)35-18-26(32)31-15-13-30(14-16-31)24-10-6-5-9-23(24)28/h2-12,17,19,29H,13-16,18H2,1H3.
What are the key properties of 3-chloro-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide?
3-chloro-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide has a molecular weight of 532.04 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-(1-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 2982300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).