4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidine

C20H23NO4S — CID 20689403

IUPAC4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidine
SMILESO=S(=O)(c1ccccc1)c1ccc(C2(C3CCNCC3)OCCO2)cc1
InChIInChI=1S/C20H23NO4S/c22-26(23,18-4-2-1-3-5-18)19-8-6-16(7-9-19)20(24-14-15-25-20)17-10-12-21-13-11-17/h1-9,17,21H,10-15H2
InChIKeyQKXDPWYHUBSIJG-UHFFFAOYSA-N
MW373.47 g/mol
LogP2.72
Rot. Bonds4

About 4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidine

4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidine (PubChem CID 20689403) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidine.

Molecular Properties

Compound Name4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidine
PubChem CID20689403
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidine
SMILESO=S(=O)(c1ccccc1)c1ccc(C2(C3CCNCC3)OCCO2)cc1
InChIInChI=1S/C20H23NO4S/c22-26(23,18-4-2-1-3-5-18)19-8-6-16(7-9-19)20(24-14-15-25-20)17-10-12-21-13-11-17/h1-9,17,21H,10-15H2
InChIKeyQKXDPWYHUBSIJG-UHFFFAOYSA-N
XLogP2.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidine?
The IUPAC name of 4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidine (CID 20689403) is 4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidine.
What is the SMILES notation for 4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidine?
The canonical SMILES for 4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidine is O=S(=O)(c1ccccc1)c1ccc(C2(C3CCNCC3)OCCO2)cc1.
What is the InChIKey of 4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidine?
The InChIKey is QKXDPWYHUBSIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c22-26(23,18-4-2-1-3-5-18)19-8-6-16(7-9-19)20(24-14-15-25-20)17-10-12-21-13-11-17/h1-9,17,21H,10-15H2.
What are the key properties of 4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidine?
4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidine has a molecular weight of 373.47 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(benzenesulfonyl)phenyl]-1,3-dioxolan-2-yl]piperidine is sourced from PubChem (CID 20689403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).