6-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonylchromen-2-one

C17H17N3O4S — CID 171915312

IUPAC6-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonylchromen-2-one
SMILESO=c1ccc2cc(S(=O)(=O)N3CCCC3Cn3ccnc3)ccc2o1
InChIInChI=1S/C17H17N3O4S/c21-17-6-3-13-10-15(4-5-16(13)24-17)25(22,23)20-8-1-2-14(20)11-19-9-7-18-12-19/h3-7,9-10,12,14H,1-2,8,11H2
InChIKeyYJQHBJVQYDAOOB-UHFFFAOYSA-N
MW359.41 g/mol
LogP1.84
Rot. Bonds4

About 6-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonylchromen-2-one

6-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonylchromen-2-one (PubChem CID 171915312) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 6-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonylchromen-2-one.

Molecular Properties

Compound Name6-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonylchromen-2-one
PubChem CID171915312
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name6-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonylchromen-2-one
SMILESO=c1ccc2cc(S(=O)(=O)N3CCCC3Cn3ccnc3)ccc2o1
InChIInChI=1S/C17H17N3O4S/c21-17-6-3-13-10-15(4-5-16(13)24-17)25(22,23)20-8-1-2-14(20)11-19-9-7-18-12-19/h3-7,9-10,12,14H,1-2,8,11H2
InChIKeyYJQHBJVQYDAOOB-UHFFFAOYSA-N
XLogP1.84
TPSA85.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(imidazol-1-ylmethyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-1-sulfonamide
CID 129490471
5-chloro-4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrazole
CID 75373833
6-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylchromen-2-one
CID 62371698
6-[(3S)-3-aminopyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride
CID 119993407
formic acid;6-[3-(1H-imidazol-2-yl)piperidin-1-yl]sulfonylchromen-2-one
CID 172910584
6-[2-[(6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 126923225
6-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride
CID 120582052
6-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylchromen-2-one;hydrochloride
CID 119990207
7-[2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one
CID 171386925
6-(2-oxochromen-6-yl)sulfonylchromen-2-one
CID 15353044
6-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylchromen-2-one
CID 46972159
N-[2-[(2R)-2-methylpiperidin-1-yl]sulfonylethyl]-2-oxochromene-6-sulfonamide
CID 51593029

Frequently Asked Questions

What is the IUPAC name of 6-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonylchromen-2-one?
The IUPAC name of 6-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonylchromen-2-one (CID 171915312) is 6-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonylchromen-2-one.
What is the SMILES notation for 6-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonylchromen-2-one?
The canonical SMILES for 6-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonylchromen-2-one is O=c1ccc2cc(S(=O)(=O)N3CCCC3Cn3ccnc3)ccc2o1.
What is the InChIKey of 6-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonylchromen-2-one?
The InChIKey is YJQHBJVQYDAOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c21-17-6-3-13-10-15(4-5-16(13)24-17)25(22,23)20-8-1-2-14(20)11-19-9-7-18-12-19/h3-7,9-10,12,14H,1-2,8,11H2.
What are the key properties of 6-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonylchromen-2-one?
6-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonylchromen-2-one has a molecular weight of 359.41 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonylchromen-2-one is sourced from PubChem (CID 171915312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).