2,2,2-trifluoro-N-[[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]methylsulfamoyl]ethanamine

C18H21F4N3O4S3 — CID 23600425

IUPAC2,2,2-trifluoro-N-[[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]methylsulfamoyl]ethanamine
SMILESO=S(=O)(NCC(F)(F)F)NCC1(c2cccs2)CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H21F4N3O4S3/c19-14-3-5-15(6-4-14)31(26,27)25-9-7-17(8-10-25,16-2-1-11-30-16)12-23-32(28,29)24-13-18(20,21)22/h1-6,11,23-24H,7-10,12-13H2
InChIKeyIJORISODSNHFCZ-UHFFFAOYSA-N
MW515.58 g/mol
LogP2.60
Rot. Bonds8

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

2,2,2-trifluoro-N-[[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]methylsulfamoyl]ethanamine (PubChem CID 23600425) has the molecular formula C18H21F4N3O4S3 and a molecular weight of 515.58 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]methylsulfamoyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]methylsulfamoyl]ethanamine
PubChem CID23600425
Molecular FormulaC18H21F4N3O4S3
Molecular Weight515.58 g/mol
Exact Mass515.06
IUPAC Name2,2,2-trifluoro-N-[[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]methylsulfamoyl]ethanamine
SMILESO=S(=O)(NCC(F)(F)F)NCC1(c2cccs2)CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H21F4N3O4S3/c19-14-3-5-15(6-4-14)31(26,27)25-9-7-17(8-10-25,16-2-1-11-30-16)12-23-32(28,29)24-13-18(20,21)22/h1-6,11,23-24H,7-10,12-13H2
InChIKeyIJORISODSNHFCZ-UHFFFAOYSA-N
XLogP2.60
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoro-N-[[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]methylsulfamoyl]ethanamine with MolForge

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Related Compounds

4-fluoro-N-[(4-thiophen-2-yloxan-4-yl)methyl]benzenesulfonamide
CID 30944280
tert-butyl N-[[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]methyl]carbamate;N-[[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]methyl]-2-oxo-1,3-oxazolidine-3-sulfonamide;N-[[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]methylsulfamoyl]cyclohexanamine
CID 158722155
[1-(4-fluorophenyl)sulfonyl-4-phenylpiperidin-4-yl]methanamine
CID 67504617
8-(4-fluorophenyl)sulfonyl-3-thiophen-2-yl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 22425008
1-benzyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495869
1-(4-fluorophenyl)sulfonylpiperazin-4-ium
CID 2063341
2-anilino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678772
2-anilino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119678771
1-(4-chlorophenyl)-N-[(1-thiophen-2-ylcyclohexyl)methyl]methanesulfonamide
CID 30943309
2,3,4,5,6-pentamethyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]benzenesulfonamide
CID 30943352
N-[4-[(1-thiophen-2-ylcyclohexyl)methylsulfamoyl]phenyl]acetamide
CID 30943323
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]methylsulfamoyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]methylsulfamoyl]ethanamine (CID 23600425) is 2,2,2-trifluoro-N-[[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]methylsulfamoyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]methylsulfamoyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]methylsulfamoyl]ethanamine is O=S(=O)(NCC(F)(F)F)NCC1(c2cccs2)CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2,2,2-trifluoro-N-[[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]methylsulfamoyl]ethanamine?
The InChIKey is IJORISODSNHFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F4N3O4S3/c19-14-3-5-15(6-4-14)31(26,27)25-9-7-17(8-10-25,16-2-1-11-30-16)12-23-32(28,29)24-13-18(20,21)22/h1-6,11,23-24H,7-10,12-13H2.
What are the key properties of 2,2,2-trifluoro-N-[[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]methylsulfamoyl]ethanamine?
2,2,2-trifluoro-N-[[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]methylsulfamoyl]ethanamine has a molecular weight of 515.58 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]methylsulfamoyl]ethanamine is sourced from PubChem (CID 23600425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).