4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylaniline

C16H17F2N3O4S2 — CID 44543610

IUPAC4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylaniline
SMILESNc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc1
InChIInChI=1S/C16H17F2N3O4S2/c17-14-2-1-3-15(18)16(14)27(24,25)21-10-8-20(9-11-21)26(22,23)13-6-4-12(19)5-7-13/h1-7H,8-11,19H2
InChIKeyPSPSONAYCVHREY-UHFFFAOYSA-N
MW417.46 g/mol
LogP1.24
Rot. Bonds4

About 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylaniline

4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylaniline (PubChem CID 44543610) has the molecular formula C16H17F2N3O4S2 and a molecular weight of 417.46 g/mol. Its IUPAC name is 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylaniline.

Molecular Properties

Compound Name4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylaniline
PubChem CID44543610
Molecular FormulaC16H17F2N3O4S2
Molecular Weight417.46 g/mol
Exact Mass417.06
IUPAC Name4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylaniline
SMILESNc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc1
InChIInChI=1S/C16H17F2N3O4S2/c17-14-2-1-3-15(18)16(14)27(24,25)21-10-8-20(9-11-21)26(22,23)13-6-4-12(19)5-7-13/h1-7H,8-11,19H2
InChIKeyPSPSONAYCVHREY-UHFFFAOYSA-N
XLogP1.24
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

CID 95067
CID 95067
CID 567261
CID 567261
CID 200282
CID 200282
CID 138529969
CID 138529969
CID 60667
CID 60667
CID 236648
CID 236648
CID 743904
CID 743904
CID 24883482
CID 24883482
CID 2568330
CID 2568330
CID 2814221
CID 2814221
CID 1009717
CID 1009717
CID 44543609
CID 44543609

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylaniline?
The IUPAC name of 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylaniline (CID 44543610) is 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylaniline.
What is the SMILES notation for 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylaniline?
The canonical SMILES for 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylaniline is Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc1.
What is the InChIKey of 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylaniline?
The InChIKey is PSPSONAYCVHREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O4S2/c17-14-2-1-3-15(18)16(14)27(24,25)21-10-8-20(9-11-21)26(22,23)13-6-4-12(19)5-7-13/h1-7H,8-11,19H2.
What are the key properties of 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylaniline?
4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylaniline has a molecular weight of 417.46 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylaniline is sourced from PubChem (CID 44543610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).