2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

C20H25FN4O5S2 — CID 4846714

IUPAC2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C20H25FN4O5S2/c21-18-3-1-2-4-19(18)32(29,30)25-13-11-24(12-14-25)15-20(26)23-10-9-16-5-7-17(8-6-16)31(22,27)28/h1-8H,9-15H2,(H,23,26)(H2,22,27,28)
InChIKeyAGSHGKWTXOVFCL-UHFFFAOYSA-N
MW484.58 g/mol
LogP0.14
Rot. Bonds8

About 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 4846714) has the molecular formula C20H25FN4O5S2 and a molecular weight of 484.58 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID4846714
Molecular FormulaC20H25FN4O5S2
Molecular Weight484.58 g/mol
Exact Mass484.13
IUPAC Name2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C20H25FN4O5S2/c21-18-3-1-2-4-19(18)32(29,30)25-13-11-24(12-14-25)15-20(26)23-10-9-16-5-7-17(8-6-16)31(22,27)28/h1-8H,9-15H2,(H,23,26)(H2,22,27,28)
InChIKeyAGSHGKWTXOVFCL-UHFFFAOYSA-N
XLogP0.14
TPSA129.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (CID 4846714) is 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1.
What is the InChIKey of 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is AGSHGKWTXOVFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O5S2/c21-18-3-1-2-4-19(18)32(29,30)25-13-11-24(12-14-25)15-20(26)23-10-9-16-5-7-17(8-6-16)31(22,27)28/h1-8H,9-15H2,(H,23,26)(H2,22,27,28).
What are the key properties of 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 484.58 g/mol, XLogP of 0.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 4846714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).