2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide

C18H20BrFN2O3S2 — CID 53119117

IUPAC2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CC1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)NCc1ccc(F)cc1
InChIInChI=1S/C18H20BrFN2O3S2/c19-16-5-6-18(26-16)27(24,25)22-9-7-13(8-10-22)11-17(23)21-12-14-1-3-15(20)4-2-14/h1-6,13H,7-12H2,(H,21,23)
InChIKeyCWHBHJOEMLBWBD-UHFFFAOYSA-N
MW475.41 g/mol
LogP3.76
Rot. Bonds6

About 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 53119117) has the molecular formula C18H20BrFN2O3S2 and a molecular weight of 475.41 g/mol. Its IUPAC name is 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID53119117
Molecular FormulaC18H20BrFN2O3S2
Molecular Weight475.41 g/mol
Exact Mass474.01
IUPAC Name2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CC1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)NCc1ccc(F)cc1
InChIInChI=1S/C18H20BrFN2O3S2/c19-16-5-6-18(26-16)27(24,25)22-9-7-13(8-10-22)11-17(23)21-12-14-1-3-15(20)4-2-14/h1-6,13H,7-12H2,(H,21,23)
InChIKeyCWHBHJOEMLBWBD-UHFFFAOYSA-N
XLogP3.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 95088289
N-[(4-fluorophenyl)methyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 113004243
2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 95088956
4-(bromomethyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine
CID 80669253
2-(1-benzoylpiperidin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 46294982
2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 29354188
2-(azetidin-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 64616743
2-cyclopentyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 51197507
1-(5-bromothiophen-2-yl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 2018945
1-(5-bromothiophen-2-yl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 51143852
1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carbaldehyde
CID 63844505
N-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-2-methoxyacetamide
CID 61074103

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 53119117) is 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide is O=C(CC1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)NCc1ccc(F)cc1.
What is the InChIKey of 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is CWHBHJOEMLBWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN2O3S2/c19-16-5-6-18(26-16)27(24,25)22-9-7-13(8-10-22)11-17(23)21-12-14-1-3-15(20)4-2-14/h1-6,13H,7-12H2,(H,21,23).
What are the key properties of 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 475.41 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 53119117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).