[3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-dihydroxyphenyl)methanone

C17H17NO5S — CID 44589962

IUPAC[3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-dihydroxyphenyl)methanone
SMILESO=C(c1ccc(O)cc1O)N1CCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H17NO5S/c19-12-6-7-15(16(20)10-12)17(21)18-9-8-14(11-18)24(22,23)13-4-2-1-3-5-13/h1-7,10,14,19-20H,8-9,11H2
InChIKeyRHVVQTXQCBKRAE-UHFFFAOYSA-N
MW347.39 g/mol
LogP1.79
Rot. Bonds3

About [3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-dihydroxyphenyl)methanone

[3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-dihydroxyphenyl)methanone (PubChem CID 44589962) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is [3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name[3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-dihydroxyphenyl)methanone
PubChem CID44589962
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name[3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-dihydroxyphenyl)methanone
SMILESO=C(c1ccc(O)cc1O)N1CCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H17NO5S/c19-12-6-7-15(16(20)10-12)17(21)18-9-8-14(11-18)24(22,23)13-4-2-1-3-5-13/h1-7,10,14,19-20H,8-9,11H2
InChIKeyRHVVQTXQCBKRAE-UHFFFAOYSA-N
XLogP1.79
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-Phenylpyrrolidin-1-yl)carbonyl]benzene-1,3-diol
CID 15942105
Dpide
CID 134149366
1,3-Dihydroisoindol-2-yl-[2,4-dihydroxy-5-(2-hydroxyphenyl)sulfanylphenyl]methanone
CID 145957958
1,3-Dihydroisoindol-2-yl-(2,4-dihydroxy-5-phenylsulfanylphenyl)methanone
CID 145958147
1,3-Dihydroisoindol-2-yl-[2,4-dihydroxy-5-(4-hydroxyphenyl)sulfanylphenyl]methanone
CID 145960089
N-benzyl-2-hydroxy-4-methoxy-N-(thiophen-2-ylmethyl)benzamide
CID 25246361
N-benzyl-N-ethyl-2,4-dihydroxybenzamide
CID 103600403
(2,4-Dihydroxyphenyl)-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 8838490
(2,4-Dihydroxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924709
(2,4-Dimethoxyphenyl)(4-((4-fluorophenyl)sulfonyl)piperidin-1-yl)methanone
CID 90589781
(2,4-Dimethoxyphenyl)(3-((4-fluorophenyl)sulfonyl)azetidin-1-yl)methanone
CID 90593120
(2,4-Dihydroxyphenyl)-[3-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 15940672

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-dihydroxyphenyl)methanone?
The IUPAC name of [3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-dihydroxyphenyl)methanone (CID 44589962) is [3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-dihydroxyphenyl)methanone.
What is the SMILES notation for [3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-dihydroxyphenyl)methanone?
The canonical SMILES for [3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-dihydroxyphenyl)methanone is O=C(c1ccc(O)cc1O)N1CCC(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of [3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-dihydroxyphenyl)methanone?
The InChIKey is RHVVQTXQCBKRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c19-12-6-7-15(16(20)10-12)17(21)18-9-8-14(11-18)24(22,23)13-4-2-1-3-5-13/h1-7,10,14,19-20H,8-9,11H2.
What are the key properties of [3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-dihydroxyphenyl)methanone?
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-dihydroxyphenyl)methanone has a molecular weight of 347.39 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-dihydroxyphenyl)methanone is sourced from PubChem (CID 44589962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).