1-[3-(benzenesulfonyl)phenyl]sulfonylpyrrolidine

C16H17NO4S2 — CID 1079036

IUPAC1-[3-(benzenesulfonyl)phenyl]sulfonylpyrrolidine
SMILESO=S(=O)(c1ccccc1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C16H17NO4S2/c18-22(19,14-7-2-1-3-8-14)15-9-6-10-16(13-15)23(20,21)17-11-4-5-12-17/h1-3,6-10,13H,4-5,11-12H2
InChIKeyLXQAIMWMFMVNIY-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.30
Rot. Bonds4

About 1-[3-(benzenesulfonyl)phenyl]sulfonylpyrrolidine

1-[3-(benzenesulfonyl)phenyl]sulfonylpyrrolidine (PubChem CID 1079036) has the molecular formula C16H17NO4S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)phenyl]sulfonylpyrrolidine.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)phenyl]sulfonylpyrrolidine
PubChem CID1079036
Molecular FormulaC16H17NO4S2
Molecular Weight351.45 g/mol
Exact Mass351.06
IUPAC Name1-[3-(benzenesulfonyl)phenyl]sulfonylpyrrolidine
SMILESO=S(=O)(c1ccccc1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C16H17NO4S2/c18-22(19,14-7-2-1-3-8-14)15-9-6-10-16(13-15)23(20,21)17-11-4-5-12-17/h1-3,6-10,13H,4-5,11-12H2
InChIKeyLXQAIMWMFMVNIY-UHFFFAOYSA-N
XLogP2.30
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)phenyl]sulfonylpyrrolidine?
The IUPAC name of 1-[3-(benzenesulfonyl)phenyl]sulfonylpyrrolidine (CID 1079036) is 1-[3-(benzenesulfonyl)phenyl]sulfonylpyrrolidine.
What is the SMILES notation for 1-[3-(benzenesulfonyl)phenyl]sulfonylpyrrolidine?
The canonical SMILES for 1-[3-(benzenesulfonyl)phenyl]sulfonylpyrrolidine is O=S(=O)(c1ccccc1)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 1-[3-(benzenesulfonyl)phenyl]sulfonylpyrrolidine?
The InChIKey is LXQAIMWMFMVNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S2/c18-22(19,14-7-2-1-3-8-14)15-9-6-10-16(13-15)23(20,21)17-11-4-5-12-17/h1-3,6-10,13H,4-5,11-12H2.
What are the key properties of 1-[3-(benzenesulfonyl)phenyl]sulfonylpyrrolidine?
1-[3-(benzenesulfonyl)phenyl]sulfonylpyrrolidine has a molecular weight of 351.45 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)phenyl]sulfonylpyrrolidine is sourced from PubChem (CID 1079036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).