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

C26H27ClFN3O3S — CID 23101539

IUPAC4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzenesulfonamide
SMILESO=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H27ClFN3O3S/c27-22-6-12-25(13-7-22)35(33,34)31(15-14-21-4-2-1-3-5-21)20-26(32)30-18-16-29(17-19-30)24-10-8-23(28)9-11-24/h1-13H,14-20H2
InChIKeyGFFIKVJPQCHFKN-UHFFFAOYSA-N
MW516.04 g/mol
LogP4.06
Rot. Bonds8

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

4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 23101539) has the molecular formula C26H27ClFN3O3S and a molecular weight of 516.04 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzenesulfonamide
PubChem CID23101539
Molecular FormulaC26H27ClFN3O3S
Molecular Weight516.04 g/mol
Exact Mass515.14
IUPAC Name4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzenesulfonamide
SMILESO=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H27ClFN3O3S/c27-22-6-12-25(13-7-22)35(33,34)31(15-14-21-4-2-1-3-5-21)20-26(32)30-18-16-29(17-19-30)24-10-8-23(28)9-11-24/h1-13H,14-20H2
InChIKeyGFFIKVJPQCHFKN-UHFFFAOYSA-N
XLogP4.06
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.04
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzenesulfonamide (CID 23101539) is 4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzenesulfonamide is O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is GFFIKVJPQCHFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O3S/c27-22-6-12-25(13-7-22)35(33,34)31(15-14-21-4-2-1-3-5-21)20-26(32)30-18-16-29(17-19-30)24-10-8-23(28)9-11-24/h1-13H,14-20H2.
What are the key properties of 4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzenesulfonamide?
4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 516.04 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 23101539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).