formic acid;6-[3-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylchromen-2-one

C18H19N3O6S — CID 172910584

IUPACformic acid;6-[3-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylchromen-2-one
SMILESO=CO.O=c1ccc2cc(S(=O)(=O)N3CCCC(c4ncc[nH]4)C3)ccc2o1
InChIInChI=1S/C17H17N3O4S.CH2O2/c21-16-6-3-12-10-14(4-5-15(12)24-16)25(22,23)20-9-1-2-13(11-20)17-18-7-8-19-17;2-1-3/h3-8,10,13H,1-2,9,11H2,(H,18,19);1H,(H,2,3)
InChIKeyJMWHVWPLRZMIFO-UHFFFAOYSA-N
MW405.43 g/mol
LogP1.79
Rot. Bonds3

About formic acid;6-[3-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylchromen-2-one

formic acid;6-[3-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylchromen-2-one (PubChem CID 172910584) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is formic acid;6-[3-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylchromen-2-one.

Molecular Properties

Compound Nameformic acid;6-[3-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylchromen-2-one
PubChem CID172910584
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Nameformic acid;6-[3-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylchromen-2-one
SMILESO=CO.O=c1ccc2cc(S(=O)(=O)N3CCCC(c4ncc[nH]4)C3)ccc2o1
InChIInChI=1S/C17H17N3O4S.CH2O2/c21-16-6-3-12-10-14(4-5-15(12)24-16)25(22,23)20-9-1-2-13(11-20)17-18-7-8-19-17;2-1-3/h3-8,10,13H,1-2,9,11H2,(H,18,19);1H,(H,2,3)
InChIKeyJMWHVWPLRZMIFO-UHFFFAOYSA-N
XLogP1.79
TPSA133.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(3,5-difluorophenyl)sulfonyl-3-(1H-imidazol-2-yl)piperidine
CID 97055812
6-[3-(pyridine-2-carbonyl)piperidin-1-yl]sulfonylchromen-2-one
CID 171910398
5-[3-(1H-imidazol-2-yl)piperidin-1-yl]sulfonyl-N,N,2-trimethylaniline
CID 84588500
6-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylchromen-2-one
CID 46972159
6-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylchromen-2-one
CID 62371698
6-[(3S)-3-aminopyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride
CID 119993407
6-(4-aminopiperidin-1-yl)sulfonylchromen-2-one
CID 43556312
6-(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylchromen-2-one
CID 120714302
6-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylchromen-2-one;hydrochloride
CID 119990207
6-(4-pyridin-2-ylpiperazin-1-yl)sulfonylchromen-2-one
CID 55560079
6-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylchromen-2-one
CID 35405989
N-(4-methyl-2-pyridinyl)-1-(2-oxochromen-6-yl)sulfonylpiperidine-4-carboxamide
CID 55914305

Frequently Asked Questions

What is the IUPAC name of formic acid;6-[3-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylchromen-2-one?
The IUPAC name of formic acid;6-[3-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylchromen-2-one (CID 172910584) is formic acid;6-[3-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylchromen-2-one.
What is the SMILES notation for formic acid;6-[3-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylchromen-2-one?
The canonical SMILES for formic acid;6-[3-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylchromen-2-one is O=CO.O=c1ccc2cc(S(=O)(=O)N3CCCC(c4ncc[nH]4)C3)ccc2o1.
What is the InChIKey of formic acid;6-[3-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylchromen-2-one?
The InChIKey is JMWHVWPLRZMIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S.CH2O2/c21-16-6-3-12-10-14(4-5-15(12)24-16)25(22,23)20-9-1-2-13(11-20)17-18-7-8-19-17;2-1-3/h3-8,10,13H,1-2,9,11H2,(H,18,19);1H,(H,2,3).
What are the key properties of formic acid;6-[3-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylchromen-2-one?
formic acid;6-[3-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylchromen-2-one has a molecular weight of 405.43 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;6-[3-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylchromen-2-one is sourced from PubChem (CID 172910584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).