4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-ethylbenzenesulfonamide

C21H26ClN3O3S — CID 2989975

IUPAC4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C21H26ClN3O3S/c1-2-23-29(27,28)20-9-6-17(7-10-20)8-11-21(26)25-14-12-24(13-15-25)19-5-3-4-18(22)16-19/h3-7,9-10,16,23H,2,8,11-15H2,1H3
InChIKeyHINYQIHSFLXHJX-UHFFFAOYSA-N
MW435.98 g/mol
LogP2.92
Rot. Bonds7

About 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-ethylbenzenesulfonamide

4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-ethylbenzenesulfonamide (PubChem CID 2989975) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-ethylbenzenesulfonamide
PubChem CID2989975
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC Name4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C21H26ClN3O3S/c1-2-23-29(27,28)20-9-6-17(7-10-20)8-11-21(26)25-14-12-24(13-15-25)19-5-3-4-18(22)16-19/h3-7,9-10,16,23H,2,8,11-15H2,1H3
InChIKeyHINYQIHSFLXHJX-UHFFFAOYSA-N
XLogP2.92
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-ethylbenzenesulfonamide?
The IUPAC name of 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-ethylbenzenesulfonamide (CID 2989975) is 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-ethylbenzenesulfonamide is CCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-ethylbenzenesulfonamide?
The InChIKey is HINYQIHSFLXHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c1-2-23-29(27,28)20-9-6-17(7-10-20)8-11-21(26)25-14-12-24(13-15-25)19-5-3-4-18(22)16-19/h3-7,9-10,16,23H,2,8,11-15H2,1H3.
What are the key properties of 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-ethylbenzenesulfonamide?
4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-ethylbenzenesulfonamide has a molecular weight of 435.98 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 2989975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).