N-(3-bromophenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide

C18H23BrN4O3S — CID 53085780

IUPACN-(3-bromophenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCC(C)n1cnc(S(=O)(=O)N2CCCC(C(=O)Nc3cccc(Br)c3)C2)c1
InChIInChI=1S/C18H23BrN4O3S/c1-13(2)22-11-17(20-12-22)27(25,26)23-8-4-5-14(10-23)18(24)21-16-7-3-6-15(19)9-16/h3,6-7,9,11-14H,4-5,8,10H2,1-2H3,(H,21,24)
InChIKeyJBBSVUBGDPTUBN-UHFFFAOYSA-N
MW455.38 g/mol
LogP3.27
Rot. Bonds5

About N-(3-bromophenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide

N-(3-bromophenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 53085780) has the molecular formula C18H23BrN4O3S and a molecular weight of 455.38 g/mol. Its IUPAC name is N-(3-bromophenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
PubChem CID53085780
Molecular FormulaC18H23BrN4O3S
Molecular Weight455.38 g/mol
Exact Mass454.07
IUPAC NameN-(3-bromophenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCC(C)n1cnc(S(=O)(=O)N2CCCC(C(=O)Nc3cccc(Br)c3)C2)c1
InChIInChI=1S/C18H23BrN4O3S/c1-13(2)22-11-17(20-12-22)27(25,26)23-8-4-5-14(10-23)18(24)21-16-7-3-6-15(19)9-16/h3,6-7,9,11-14H,4-5,8,10H2,1-2H3,(H,21,24)
InChIKeyJBBSVUBGDPTUBN-UHFFFAOYSA-N
XLogP3.27
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 53085777
(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 95073445
(3S)-N-(4-bromo-3-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073532
(3R)-N-[3-(1,2-oxazol-5-yl)phenyl]-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073584
(3R)-N-(3-fluoro-4-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073543
(3R)-N-(2,5-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073513
(3S)-N-(2-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073508
1-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 50794707
N-(3-bromophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863431
N-(3-chlorophenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 53085539
(3R)-N-cyclopentyl-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073466
(3R)-N-(3-bromophenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447080

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(3-bromophenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide (CID 53085780) is N-(3-bromophenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide is CC(C)n1cnc(S(=O)(=O)N2CCCC(C(=O)Nc3cccc(Br)c3)C2)c1.
What is the InChIKey of N-(3-bromophenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is JBBSVUBGDPTUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O3S/c1-13(2)22-11-17(20-12-22)27(25,26)23-8-4-5-14(10-23)18(24)21-16-7-3-6-15(19)9-16/h3,6-7,9,11-14H,4-5,8,10H2,1-2H3,(H,21,24).
What are the key properties of N-(3-bromophenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?
N-(3-bromophenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 455.38 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 53085780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).