N-[[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide

C21H27N5O2S — CID 24793265

IUPACN-[[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide
SMILESCCn1cc(CN2CCCC(CNS(=O)(=O)c3cccc4cccnc34)C2)cn1
InChIInChI=1S/C21H27N5O2S/c1-2-26-16-18(12-23-26)15-25-11-5-6-17(14-25)13-24-29(27,28)20-9-3-7-19-8-4-10-22-21(19)20/h3-4,7-10,12,16-17,24H,2,5-6,11,13-15H2,1H3
InChIKeyPORQYVPYFBHFFW-UHFFFAOYSA-N
MW413.55 g/mol
LogP2.64
Rot. Bonds7

About N-[[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide

N-[[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide (PubChem CID 24793265) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is N-[[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide
PubChem CID24793265
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC NameN-[[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide
SMILESCCn1cc(CN2CCCC(CNS(=O)(=O)c3cccc4cccnc34)C2)cn1
InChIInChI=1S/C21H27N5O2S/c1-2-26-16-18(12-23-26)15-25-11-5-6-17(14-25)13-24-29(27,28)20-9-3-7-19-8-4-10-22-21(19)20/h3-4,7-10,12,16-17,24H,2,5-6,11,13-15H2,1H3
InChIKeyPORQYVPYFBHFFW-UHFFFAOYSA-N
XLogP2.64
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide?
The IUPAC name of N-[[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide (CID 24793265) is N-[[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide is CCn1cc(CN2CCCC(CNS(=O)(=O)c3cccc4cccnc34)C2)cn1.
What is the InChIKey of N-[[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide?
The InChIKey is PORQYVPYFBHFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-2-26-16-18(12-23-26)15-25-11-5-6-17(14-25)13-24-29(27,28)20-9-3-7-19-8-4-10-22-21(19)20/h3-4,7-10,12,16-17,24H,2,5-6,11,13-15H2,1H3.
What are the key properties of N-[[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide?
N-[[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide has a molecular weight of 413.55 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide is sourced from PubChem (CID 24793265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).