2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole

C14H14N2O5S2 — CID 46837867

IUPAC2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole
SMILESO=S(=O)(CC1=NCCO1)c1c[nH]cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H14N2O5S2/c17-22(18,10-14-16-6-7-21-14)12-8-15-9-13(12)23(19,20)11-4-2-1-3-5-11/h1-5,8-9,15H,6-7,10H2
InChIKeyFTPCSELYFKMISZ-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.05
Rot. Bonds5

About 2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole

2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole (PubChem CID 46837867) has the molecular formula C14H14N2O5S2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole
PubChem CID46837867
Molecular FormulaC14H14N2O5S2
Molecular Weight354.41 g/mol
Exact Mass354.03
IUPAC Name2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole
SMILESO=S(=O)(CC1=NCCO1)c1c[nH]cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H14N2O5S2/c17-22(18,10-14-16-6-7-21-14)12-8-15-9-13(12)23(19,20)11-4-2-1-3-5-11/h1-5,8-9,15H,6-7,10H2
InChIKeyFTPCSELYFKMISZ-UHFFFAOYSA-N
XLogP1.05
TPSA105.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole (CID 46837867) is 2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole is O=S(=O)(CC1=NCCO1)c1c[nH]cc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is FTPCSELYFKMISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S2/c17-22(18,10-14-16-6-7-21-14)12-8-15-9-13(12)23(19,20)11-4-2-1-3-5-11/h1-5,8-9,15H,6-7,10H2.
What are the key properties of 2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole?
2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 354.41 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 46837867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).