5-(benzenesulfonyl)-2-(1-ethylsulfonylpyrrolidin-3-yl)phenol

C18H21NO5S2 — CID 74379712

IUPAC5-(benzenesulfonyl)-2-(1-ethylsulfonylpyrrolidin-3-yl)phenol
SMILESCCS(=O)(=O)N1CCC(c2ccc(S(=O)(=O)c3ccccc3)cc2O)C1
InChIInChI=1S/C18H21NO5S2/c1-2-25(21,22)19-11-10-14(13-19)17-9-8-16(12-18(17)20)26(23,24)15-6-4-3-5-7-15/h3-9,12,14,20H,2,10-11,13H2,1H3
InChIKeyGOONMZWJQUTHNV-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.36
Rot. Bonds5

About 5-(benzenesulfonyl)-2-(1-ethylsulfonylpyrrolidin-3-yl)phenol

5-(benzenesulfonyl)-2-(1-ethylsulfonylpyrrolidin-3-yl)phenol (PubChem CID 74379712) has the molecular formula C18H21NO5S2 and a molecular weight of 395.50 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-2-(1-ethylsulfonylpyrrolidin-3-yl)phenol.

Molecular Properties

Compound Name5-(benzenesulfonyl)-2-(1-ethylsulfonylpyrrolidin-3-yl)phenol
PubChem CID74379712
Molecular FormulaC18H21NO5S2
Molecular Weight395.50 g/mol
Exact Mass395.09
IUPAC Name5-(benzenesulfonyl)-2-(1-ethylsulfonylpyrrolidin-3-yl)phenol
SMILESCCS(=O)(=O)N1CCC(c2ccc(S(=O)(=O)c3ccccc3)cc2O)C1
InChIInChI=1S/C18H21NO5S2/c1-2-25(21,22)19-11-10-14(13-19)17-9-8-16(12-18(17)20)26(23,24)15-6-4-3-5-7-15/h3-9,12,14,20H,2,10-11,13H2,1H3
InChIKeyGOONMZWJQUTHNV-UHFFFAOYSA-N
XLogP2.36
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-2-(1-ethylsulfonylpyrrolidin-3-yl)phenol?
The IUPAC name of 5-(benzenesulfonyl)-2-(1-ethylsulfonylpyrrolidin-3-yl)phenol (CID 74379712) is 5-(benzenesulfonyl)-2-(1-ethylsulfonylpyrrolidin-3-yl)phenol.
What is the SMILES notation for 5-(benzenesulfonyl)-2-(1-ethylsulfonylpyrrolidin-3-yl)phenol?
The canonical SMILES for 5-(benzenesulfonyl)-2-(1-ethylsulfonylpyrrolidin-3-yl)phenol is CCS(=O)(=O)N1CCC(c2ccc(S(=O)(=O)c3ccccc3)cc2O)C1.
What is the InChIKey of 5-(benzenesulfonyl)-2-(1-ethylsulfonylpyrrolidin-3-yl)phenol?
The InChIKey is GOONMZWJQUTHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S2/c1-2-25(21,22)19-11-10-14(13-19)17-9-8-16(12-18(17)20)26(23,24)15-6-4-3-5-7-15/h3-9,12,14,20H,2,10-11,13H2,1H3.
What are the key properties of 5-(benzenesulfonyl)-2-(1-ethylsulfonylpyrrolidin-3-yl)phenol?
5-(benzenesulfonyl)-2-(1-ethylsulfonylpyrrolidin-3-yl)phenol has a molecular weight of 395.50 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-2-(1-ethylsulfonylpyrrolidin-3-yl)phenol is sourced from PubChem (CID 74379712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).