N-[(4-bromophenyl)methyl]-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide

C18H23BrN4O3S — CID 53085528

IUPACN-[(4-bromophenyl)methyl]-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
SMILESCCn1cnc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C18H23BrN4O3S/c1-2-22-12-17(21-13-22)27(25,26)23-9-7-15(8-10-23)18(24)20-11-14-3-5-16(19)6-4-14/h3-6,12-13,15H,2,7-11H2,1H3,(H,20,24)
InChIKeyWTAAKZLHEZPMRB-UHFFFAOYSA-N
MW455.38 g/mol
LogP2.38
Rot. Bonds6

About N-[(4-bromophenyl)methyl]-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide

N-[(4-bromophenyl)methyl]-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide (PubChem CID 53085528) has the molecular formula C18H23BrN4O3S and a molecular weight of 455.38 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
PubChem CID53085528
Molecular FormulaC18H23BrN4O3S
Molecular Weight455.38 g/mol
Exact Mass454.07
IUPAC NameN-[(4-bromophenyl)methyl]-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
SMILESCCn1cnc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C18H23BrN4O3S/c1-2-22-12-17(21-13-22)27(25,26)23-9-7-15(8-10-23)18(24)20-11-14-3-5-16(19)6-4-14/h3-6,12-13,15H,2,7-11H2,1H3,(H,20,24)
InChIKeyWTAAKZLHEZPMRB-UHFFFAOYSA-N
XLogP2.38
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-ethylimidazol-4-yl)sulfonyl-N-(2-phenylethyl)piperidine-4-carboxamide
CID 53085488
1-(1-ethylimidazol-4-yl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 53085516
N-[(2S)-butan-2-yl]-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 93068990
N-[(4-chlorophenyl)methyl]-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 53085542
1-(1-ethylimidazol-4-yl)sulfonyl-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 53085487
1-(1-ethylimidazol-4-yl)sulfonyl-N-[4-(4-methylpiperidin-1-yl)phenyl]piperidine-4-carboxamide
CID 53029147
(3R)-1-(1-ethylimidazol-4-yl)sulfonyl-N-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 95073316
(3R)-1-(1-ethylimidazol-4-yl)sulfonyl-N-(2-phenylethyl)piperidine-3-carboxamide
CID 95073354
(3S)-1-(1-ethylimidazol-4-yl)sulfonyl-N-(2-phenylethyl)piperidine-3-carboxamide
CID 95073353
1-(1-ethylimidazol-4-yl)sulfonyl-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 53085654
1-(1-ethylimidazol-4-yl)sulfonylpyrrolidin-3-ol
CID 79373473
1-(4-ethylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 113004556

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide (CID 53085528) is N-[(4-bromophenyl)methyl]-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide is CCn1cnc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Br)cc3)CC2)c1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide?
The InChIKey is WTAAKZLHEZPMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O3S/c1-2-22-12-17(21-13-22)27(25,26)23-9-7-15(8-10-23)18(24)20-11-14-3-5-16(19)6-4-14/h3-6,12-13,15H,2,7-11H2,1H3,(H,20,24).
What are the key properties of N-[(4-bromophenyl)methyl]-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide?
N-[(4-bromophenyl)methyl]-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide has a molecular weight of 455.38 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 53085528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).