2,5-difluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]benzenesulfonamide

C24H26F2N4O3S — CID 3243656

IUPAC2,5-difluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]benzenesulfonamide
SMILESCOc1ccc(N2CCN(C(CNS(=O)(=O)c3cc(F)ccc3F)c3cccnc3)CC2)cc1
InChIInChI=1S/C24H26F2N4O3S/c1-33-21-7-5-20(6-8-21)29-11-13-30(14-12-29)23(18-3-2-10-27-16-18)17-28-34(31,32)24-15-19(25)4-9-22(24)26/h2-10,15-16,23,28H,11-14,17H2,1H3
InChIKeyQWUXOLDCFBPRQK-UHFFFAOYSA-N
MW488.56 g/mol
LogP3.21
Rot. Bonds8

About 2,5-difluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]benzenesulfonamide

2,5-difluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]benzenesulfonamide (PubChem CID 3243656) has the molecular formula C24H26F2N4O3S and a molecular weight of 488.56 g/mol. Its IUPAC name is 2,5-difluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]benzenesulfonamide
PubChem CID3243656
Molecular FormulaC24H26F2N4O3S
Molecular Weight488.56 g/mol
Exact Mass488.17
IUPAC Name2,5-difluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]benzenesulfonamide
SMILESCOc1ccc(N2CCN(C(CNS(=O)(=O)c3cc(F)ccc3F)c3cccnc3)CC2)cc1
InChIInChI=1S/C24H26F2N4O3S/c1-33-21-7-5-20(6-8-21)29-11-13-30(14-12-29)23(18-3-2-10-27-16-18)17-28-34(31,32)24-15-19(25)4-9-22(24)26/h2-10,15-16,23,28H,11-14,17H2,1H3
InChIKeyQWUXOLDCFBPRQK-UHFFFAOYSA-N
XLogP3.21
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]benzenesulfonamide?
The IUPAC name of 2,5-difluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]benzenesulfonamide (CID 3243656) is 2,5-difluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]benzenesulfonamide is COc1ccc(N2CCN(C(CNS(=O)(=O)c3cc(F)ccc3F)c3cccnc3)CC2)cc1.
What is the InChIKey of 2,5-difluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]benzenesulfonamide?
The InChIKey is QWUXOLDCFBPRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O3S/c1-33-21-7-5-20(6-8-21)29-11-13-30(14-12-29)23(18-3-2-10-27-16-18)17-28-34(31,32)24-15-19(25)4-9-22(24)26/h2-10,15-16,23,28H,11-14,17H2,1H3.
What are the key properties of 2,5-difluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]benzenesulfonamide?
2,5-difluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]benzenesulfonamide has a molecular weight of 488.56 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]benzenesulfonamide is sourced from PubChem (CID 3243656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).