1-[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]-N-(methylsulfamoyl)methanamine

C17H22FN3O4S3 — CID 23600281

IUPAC1-[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]-N-(methylsulfamoyl)methanamine
SMILESCNS(=O)(=O)NCC1(c2cccs2)CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H22FN3O4S3/c1-19-28(24,25)20-13-17(16-3-2-12-26-16)8-10-21(11-9-17)27(22,23)15-6-4-14(18)5-7-15/h2-7,12,19-20H,8-11,13H2,1H3
InChIKeyOSIICXGPXXMBHD-UHFFFAOYSA-N
MW447.58 g/mol
LogP1.66
Rot. Bonds7

About 1-[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]-N-(methylsulfamoyl)methanamine

1-[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]-N-(methylsulfamoyl)methanamine (PubChem CID 23600281) has the molecular formula C17H22FN3O4S3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]-N-(methylsulfamoyl)methanamine.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]-N-(methylsulfamoyl)methanamine
PubChem CID23600281
Molecular FormulaC17H22FN3O4S3
Molecular Weight447.58 g/mol
Exact Mass447.08
IUPAC Name1-[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]-N-(methylsulfamoyl)methanamine
SMILESCNS(=O)(=O)NCC1(c2cccs2)CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H22FN3O4S3/c1-19-28(24,25)20-13-17(16-3-2-12-26-16)8-10-21(11-9-17)27(22,23)15-6-4-14(18)5-7-15/h2-7,12,19-20H,8-11,13H2,1H3
InChIKeyOSIICXGPXXMBHD-UHFFFAOYSA-N
XLogP1.66
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]-N-(methylsulfamoyl)methanamine?
The IUPAC name of 1-[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]-N-(methylsulfamoyl)methanamine (CID 23600281) is 1-[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]-N-(methylsulfamoyl)methanamine.
What is the SMILES notation for 1-[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]-N-(methylsulfamoyl)methanamine?
The canonical SMILES for 1-[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]-N-(methylsulfamoyl)methanamine is CNS(=O)(=O)NCC1(c2cccs2)CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]-N-(methylsulfamoyl)methanamine?
The InChIKey is OSIICXGPXXMBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O4S3/c1-19-28(24,25)20-13-17(16-3-2-12-26-16)8-10-21(11-9-17)27(22,23)15-6-4-14(18)5-7-15/h2-7,12,19-20H,8-11,13H2,1H3.
What are the key properties of 1-[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]-N-(methylsulfamoyl)methanamine?
1-[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]-N-(methylsulfamoyl)methanamine has a molecular weight of 447.58 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]-N-(methylsulfamoyl)methanamine is sourced from PubChem (CID 23600281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).