5-ethyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzenesulfonamide

C21H28FN3O3S — CID 42268242

IUPAC5-ethyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzenesulfonamide
SMILESCCc1ccc(OC)c(S(=O)(=O)NCCN2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C21H28FN3O3S/c1-3-17-8-9-20(28-2)21(16-17)29(26,27)23-10-11-24-12-14-25(15-13-24)19-7-5-4-6-18(19)22/h4-9,16,23H,3,10-15H2,1-2H3
InChIKeyPDNYODZIEKDXMI-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.50
Rot. Bonds8

About 5-ethyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzenesulfonamide

5-ethyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzenesulfonamide (PubChem CID 42268242) has the molecular formula C21H28FN3O3S and a molecular weight of 421.54 g/mol. Its IUPAC name is 5-ethyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-ethyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzenesulfonamide
PubChem CID42268242
Molecular FormulaC21H28FN3O3S
Molecular Weight421.54 g/mol
Exact Mass421.18
IUPAC Name5-ethyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzenesulfonamide
SMILESCCc1ccc(OC)c(S(=O)(=O)NCCN2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C21H28FN3O3S/c1-3-17-8-9-20(28-2)21(16-17)29(26,27)23-10-11-24-12-14-25(15-13-24)19-7-5-4-6-18(19)22/h4-9,16,23H,3,10-15H2,1-2H3
InChIKeyPDNYODZIEKDXMI-UHFFFAOYSA-N
XLogP2.50
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzenesulfonamide?
The IUPAC name of 5-ethyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzenesulfonamide (CID 42268242) is 5-ethyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-ethyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-ethyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzenesulfonamide is CCc1ccc(OC)c(S(=O)(=O)NCCN2CCN(c3ccccc3F)CC2)c1.
What is the InChIKey of 5-ethyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzenesulfonamide?
The InChIKey is PDNYODZIEKDXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3S/c1-3-17-8-9-20(28-2)21(16-17)29(26,27)23-10-11-24-12-14-25(15-13-24)19-7-5-4-6-18(19)22/h4-9,16,23H,3,10-15H2,1-2H3.
What are the key properties of 5-ethyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzenesulfonamide?
5-ethyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzenesulfonamide has a molecular weight of 421.54 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 42268242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).