3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylaniline

C16H17F2N3O4S2 — CID 44543609

IUPAC3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylaniline
SMILESNc1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c1
InChIInChI=1S/C16H17F2N3O4S2/c17-14-5-2-6-15(18)16(14)27(24,25)21-9-7-20(8-10-21)26(22,23)13-4-1-3-12(19)11-13/h1-6,11H,7-10,19H2
InChIKeyDCFAIWJNHVPVHD-UHFFFAOYSA-N
MW417.46 g/mol
LogP1.24
Rot. Bonds4

About 3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylaniline

3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylaniline (PubChem CID 44543609) has the molecular formula C16H17F2N3O4S2 and a molecular weight of 417.46 g/mol. Its IUPAC name is 3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylaniline.

Molecular Properties

Compound Name3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylaniline
PubChem CID44543609
Molecular FormulaC16H17F2N3O4S2
Molecular Weight417.46 g/mol
Exact Mass417.06
IUPAC Name3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylaniline
SMILESNc1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c1
InChIInChI=1S/C16H17F2N3O4S2/c17-14-5-2-6-15(18)16(14)27(24,25)21-9-7-20(8-10-21)26(22,23)13-4-1-3-12(19)11-13/h1-6,11H,7-10,19H2
InChIKeyDCFAIWJNHVPVHD-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

1-(2,3,4,5,6-Pentafluorophenyl)sulfonyl-4-phenylpiperazine
CID 138529969
4-fluoro-N-[2-(1-piperidinyl)phenyl]benzenesulfonamide
CID 2814221
N-(4-fluorophenyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 2105725
2,4-difluoro-N-(2-piperidin-1-ylphenyl)benzenesulfonamide
CID 2394228
N,N-diethyl-4-[(4-fluorophenyl)sulfonylamino]benzenesulfonamide
CID 2442061
N-[3-(1-azepanylsulfonyl)phenyl]benzenesulfonamide
CID 2919639
3-(4-Fluorobenzenesulfonamido)benzene-1-sulfonamide
CID 4233399
3-[4-(Nonafluorobutane-1-sulfonylamino)-benzenesulfonylamino]-benzenesulfonamide
CID 10603761
2,3,4,5,6-Pentafluoro-N-(3-sulfamoyl-phenyl)-benzenesulfonamide
CID 10716079
2,3,4,5,6-Pentafluoro-N-[4-(3-sulfamoyl-phenylsulfamoyl)-phenyl]-benzenesulfonamide
CID 10721547
3-(4-Trifluoromethylsulfonamidophenylsulfonamido)-1-benzenesulfonamide
CID 10766339
1-(4-Fluorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine
CID 717938

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylaniline?
The IUPAC name of 3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylaniline (CID 44543609) is 3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylaniline.
What is the SMILES notation for 3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylaniline?
The canonical SMILES for 3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylaniline is Nc1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c1.
What is the InChIKey of 3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylaniline?
The InChIKey is DCFAIWJNHVPVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O4S2/c17-14-5-2-6-15(18)16(14)27(24,25)21-9-7-20(8-10-21)26(22,23)13-4-1-3-12(19)11-13/h1-6,11H,7-10,19H2.
What are the key properties of 3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylaniline?
3-[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 3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonylaniline is sourced from PubChem (CID 44543609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).