4-(benzenesulfonylmethyl)-1,4-dihydropyridine

C12H13NO2S — CID 171384266

IUPAC4-(benzenesulfonylmethyl)-1,4-dihydropyridine
SMILESO=S(=O)(CC1C=CNC=C1)c1ccccc1
InChIInChI=1S/C12H13NO2S/c14-16(15,12-4-2-1-3-5-12)10-11-6-8-13-9-7-11/h1-9,11,13H,10H2
InChIKeyCZLHIXIEKWXTMB-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.71
Rot. Bonds3

About 4-(benzenesulfonylmethyl)-1,4-dihydropyridine

4-(benzenesulfonylmethyl)-1,4-dihydropyridine (PubChem CID 171384266) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-1,4-dihydropyridine.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-1,4-dihydropyridine
PubChem CID171384266
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name4-(benzenesulfonylmethyl)-1,4-dihydropyridine
SMILESO=S(=O)(CC1C=CNC=C1)c1ccccc1
InChIInChI=1S/C12H13NO2S/c14-16(15,12-4-2-1-3-5-12)10-11-6-8-13-9-7-11/h1-9,11,13H,10H2
InChIKeyCZLHIXIEKWXTMB-UHFFFAOYSA-N
XLogP1.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-1,4-dihydropyridine?
The IUPAC name of 4-(benzenesulfonylmethyl)-1,4-dihydropyridine (CID 171384266) is 4-(benzenesulfonylmethyl)-1,4-dihydropyridine.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-1,4-dihydropyridine?
The canonical SMILES for 4-(benzenesulfonylmethyl)-1,4-dihydropyridine is O=S(=O)(CC1C=CNC=C1)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonylmethyl)-1,4-dihydropyridine?
The InChIKey is CZLHIXIEKWXTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c14-16(15,12-4-2-1-3-5-12)10-11-6-8-13-9-7-11/h1-9,11,13H,10H2.
What are the key properties of 4-(benzenesulfonylmethyl)-1,4-dihydropyridine?
4-(benzenesulfonylmethyl)-1,4-dihydropyridine has a molecular weight of 235.31 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-1,4-dihydropyridine is sourced from PubChem (CID 171384266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).