3-pyrrolidin-1-ylsulfonylchromen-2-one

C13H13NO4S — CID 22424872

IUPAC3-pyrrolidin-1-ylsulfonylchromen-2-one
SMILESO=c1oc2ccccc2cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C13H13NO4S/c15-13-12(19(16,17)14-7-3-4-8-14)9-10-5-1-2-6-11(10)18-13/h1-2,5-6,9H,3-4,7-8H2
InChIKeyQCWXIABPTYYMPG-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.58
Rot. Bonds2

About 3-pyrrolidin-1-ylsulfonylchromen-2-one

3-pyrrolidin-1-ylsulfonylchromen-2-one (PubChem CID 22424872) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylsulfonylchromen-2-one.

Molecular Properties

Compound Name3-pyrrolidin-1-ylsulfonylchromen-2-one
PubChem CID22424872
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name3-pyrrolidin-1-ylsulfonylchromen-2-one
SMILESO=c1oc2ccccc2cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C13H13NO4S/c15-13-12(19(16,17)14-7-3-4-8-14)9-10-5-1-2-6-11(10)18-13/h1-2,5-6,9H,3-4,7-8H2
InChIKeyQCWXIABPTYYMPG-UHFFFAOYSA-N
XLogP1.58
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N-(3-methoxy-4-piperidin-1-ylsulfonylphenyl)-2-oxochromene-3-carboxamide
CID 23969465
3-(3-methylphenyl)sulfonylchromen-2-one
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CID 20973227
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one
CID 20931245
6-methoxy-3-(4-methylpiperazin-1-yl)sulfonylchromen-2-one
CID 20931234
2-[4-(azepan-1-ylsulfonyl)anilino]-1-(1-benzofuran-2-yl)ethanone
CID 110828562
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzofuran-2-carboxamide
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CID 6459741

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylsulfonylchromen-2-one?
The IUPAC name of 3-pyrrolidin-1-ylsulfonylchromen-2-one (CID 22424872) is 3-pyrrolidin-1-ylsulfonylchromen-2-one.
What is the SMILES notation for 3-pyrrolidin-1-ylsulfonylchromen-2-one?
The canonical SMILES for 3-pyrrolidin-1-ylsulfonylchromen-2-one is O=c1oc2ccccc2cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of 3-pyrrolidin-1-ylsulfonylchromen-2-one?
The InChIKey is QCWXIABPTYYMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c15-13-12(19(16,17)14-7-3-4-8-14)9-10-5-1-2-6-11(10)18-13/h1-2,5-6,9H,3-4,7-8H2.
What are the key properties of 3-pyrrolidin-1-ylsulfonylchromen-2-one?
3-pyrrolidin-1-ylsulfonylchromen-2-one has a molecular weight of 279.32 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylsulfonylchromen-2-one is sourced from PubChem (CID 22424872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).