N-(4-bromo-3-methylphenyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide

C16H19BrN4O3S — CID 5307616

IUPACN-(4-bromo-3-methylphenyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
SMILESCc1cc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)ccc1Br
InChIInChI=1S/C16H19BrN4O3S/c1-11-7-13(4-5-14(11)17)20-16(22)12-3-2-6-21(9-12)25(23,24)15-8-18-10-19-15/h4-5,7-8,10,12H,2-3,6,9H2,1H3,(H,18,19)(H,20,22)
InChIKeyMWSBNSSTYFLTGD-UHFFFAOYSA-N
MW427.32 g/mol
LogP2.52
Rot. Bonds4

About N-(4-bromo-3-methylphenyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide

N-(4-bromo-3-methylphenyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide (PubChem CID 5307616) has the molecular formula C16H19BrN4O3S and a molecular weight of 427.32 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
PubChem CID5307616
Molecular FormulaC16H19BrN4O3S
Molecular Weight427.32 g/mol
Exact Mass426.04
IUPAC NameN-(4-bromo-3-methylphenyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
SMILESCc1cc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)ccc1Br
InChIInChI=1S/C16H19BrN4O3S/c1-11-7-13(4-5-14(11)17)20-16(22)12-3-2-6-21(9-12)25(23,24)15-8-18-10-19-15/h4-5,7-8,10,12H,2-3,6,9H2,1H3,(H,18,19)(H,20,22)
InChIKeyMWSBNSSTYFLTGD-UHFFFAOYSA-N
XLogP2.52
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide (CID 5307616) is N-(4-bromo-3-methylphenyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide is Cc1cc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
The InChIKey is MWSBNSSTYFLTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O3S/c1-11-7-13(4-5-14(11)17)20-16(22)12-3-2-6-21(9-12)25(23,24)15-8-18-10-19-15/h4-5,7-8,10,12H,2-3,6,9H2,1H3,(H,18,19)(H,20,22).
What are the key properties of N-(4-bromo-3-methylphenyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
N-(4-bromo-3-methylphenyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide has a molecular weight of 427.32 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 5307616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).