2,5-difluoro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide

C20H25F2N3O2S — CID 16800020

IUPAC2,5-difluoro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(C(CNS(=O)(=O)c2cc(F)ccc2F)N2CCN(C)CC2)cc1
InChIInChI=1S/C20H25F2N3O2S/c1-15-3-5-16(6-4-15)19(25-11-9-24(2)10-12-25)14-23-28(26,27)20-13-17(21)7-8-18(20)22/h3-8,13,19,23H,9-12,14H2,1-2H3
InChIKeyUHUULVBBNACXSF-UHFFFAOYSA-N
MW409.50 g/mol
LogP2.54
Rot. Bonds6

About 2,5-difluoro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide

2,5-difluoro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide (PubChem CID 16800020) has the molecular formula C20H25F2N3O2S and a molecular weight of 409.50 g/mol. Its IUPAC name is 2,5-difluoro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
PubChem CID16800020
Molecular FormulaC20H25F2N3O2S
Molecular Weight409.50 g/mol
Exact Mass409.16
IUPAC Name2,5-difluoro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(C(CNS(=O)(=O)c2cc(F)ccc2F)N2CCN(C)CC2)cc1
InChIInChI=1S/C20H25F2N3O2S/c1-15-3-5-16(6-4-15)19(25-11-9-24(2)10-12-25)14-23-28(26,27)20-13-17(21)7-8-18(20)22/h3-8,13,19,23H,9-12,14H2,1-2H3
InChIKeyUHUULVBBNACXSF-UHFFFAOYSA-N
XLogP2.54
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2,5-difluoro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide (CID 16800020) is 2,5-difluoro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide is Cc1ccc(C(CNS(=O)(=O)c2cc(F)ccc2F)N2CCN(C)CC2)cc1.
What is the InChIKey of 2,5-difluoro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is UHUULVBBNACXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O2S/c1-15-3-5-16(6-4-15)19(25-11-9-24(2)10-12-25)14-23-28(26,27)20-13-17(21)7-8-18(20)22/h3-8,13,19,23H,9-12,14H2,1-2H3.
What are the key properties of 2,5-difluoro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
2,5-difluoro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 409.50 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 16800020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).