N-[(4-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide

C17H18BrFN2O3S2 — CID 55802223

IUPACN-[(4-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C(NCc1cc(Br)cs1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H18BrFN2O3S2/c18-13-9-15(25-11-13)10-20-17(22)12-5-7-21(8-6-12)26(23,24)16-3-1-14(19)2-4-16/h1-4,9,11-12H,5-8,10H2,(H,20,22)
InChIKeyFVYUQMUAFUNPEG-UHFFFAOYSA-N
MW461.38 g/mol
LogP3.37
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide

N-[(4-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 55802223) has the molecular formula C17H18BrFN2O3S2 and a molecular weight of 461.38 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID55802223
Molecular FormulaC17H18BrFN2O3S2
Molecular Weight461.38 g/mol
Exact Mass459.99
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESO=C(NCc1cc(Br)cs1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H18BrFN2O3S2/c18-13-9-15(25-11-13)10-20-17(22)12-5-7-21(8-6-12)26(23,24)16-3-1-14(19)2-4-16/h1-4,9,11-12H,5-8,10H2,(H,20,22)
InChIKeyFVYUQMUAFUNPEG-UHFFFAOYSA-N
XLogP3.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 27052613
1-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 2668514
1-(4-fluorophenyl)sulfonyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
CID 49083017
N-[(3-fluoro-4-methylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 17469505
1-(4-fluorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 38294766
N-(4-bromo-2,6-diethylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 100795631
1-(4-fluorophenyl)sulfonyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]piperidine-4-carboxamide
CID 24509082
N-[[4-(diethylaminomethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 27332723
N-[3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 100652408
1-(4-fluorophenyl)sulfonyl-N-(2-methyl-2-morpholin-4-ylpropyl)piperidine-4-carboxamide
CID 9452268
(3S)-1-(4-fluorophenyl)sulfonyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 1456645
1-(4-bromophenyl)sulfonyl-N-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 1276465

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide (CID 55802223) is N-[(4-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide is O=C(NCc1cc(Br)cs1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is FVYUQMUAFUNPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN2O3S2/c18-13-9-15(25-11-13)10-20-17(22)12-5-7-21(8-6-12)26(23,24)16-3-1-14(19)2-4-16/h1-4,9,11-12H,5-8,10H2,(H,20,22).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
N-[(4-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 461.38 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 55802223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).