N-[(2-bromo-5-fluorophenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide

C18H20BrFN2O3S2 — CID 55900603

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
SMILESO=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)NCc1cc(F)ccc1Br
InChIInChI=1S/C18H20BrFN2O3S2/c19-16-6-4-14(20)10-13(16)12-21-17(23)11-15-5-7-18(26-15)27(24,25)22-8-2-1-3-9-22/h4-7,10H,1-3,8-9,11-12H2,(H,21,23)
InChIKeyVPGZGXRHKOJCDD-UHFFFAOYSA-N
MW475.41 g/mol
LogP3.68
Rot. Bonds6

About N-[(2-bromo-5-fluorophenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide

N-[(2-bromo-5-fluorophenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide (PubChem CID 55900603) has the molecular formula C18H20BrFN2O3S2 and a molecular weight of 475.41 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
PubChem CID55900603
Molecular FormulaC18H20BrFN2O3S2
Molecular Weight475.41 g/mol
Exact Mass474.01
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
SMILESO=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)NCc1cc(F)ccc1Br
InChIInChI=1S/C18H20BrFN2O3S2/c19-16-6-4-14(20)10-13(16)12-21-17(23)11-15-5-7-18(26-15)27(24,25)22-8-2-1-3-9-22/h4-7,10H,1-3,8-9,11-12H2,(H,21,23)
InChIKeyVPGZGXRHKOJCDD-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 8713130
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-fluorobenzamide
CID 53112444
N-[(3,5-dimethoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55596173
N-[(4-methylphenyl)methyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 26119177
2-(5-piperidin-1-ylsulfonylthiophen-2-yl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]acetamide
CID 55591099
4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17436138
N-[[2-(ethoxymethyl)phenyl]methyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55599936
N-[(3-methylphenyl)methyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 37430896
N-[(3,5-dimethoxyphenyl)methyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55595327
N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55836799
N-(3-aminopropyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 119407534
N-(2-amino-2-methylpropyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 119627872

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide (CID 55900603) is N-[(2-bromo-5-fluorophenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide is O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)NCc1cc(F)ccc1Br.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide?
The InChIKey is VPGZGXRHKOJCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN2O3S2/c19-16-6-4-14(20)10-13(16)12-21-17(23)11-15-5-7-18(26-15)27(24,25)22-8-2-1-3-9-22/h4-7,10H,1-3,8-9,11-12H2,(H,21,23).
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide?
N-[(2-bromo-5-fluorophenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide has a molecular weight of 475.41 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide is sourced from PubChem (CID 55900603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).