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

C15H16N2O5S2 — CID 46837868

IUPAC2-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)c2c[nH]cc2S(=O)(=O)CC2=NCCO2)cc1
InChIInChI=1S/C15H16N2O5S2/c1-11-2-4-12(5-3-11)24(20,21)14-9-16-8-13(14)23(18,19)10-15-17-6-7-22-15/h2-5,8-9,16H,6-7,10H2,1H3
InChIKeyLLFMCQGZVXJKEW-UHFFFAOYSA-N
MW368.44 g/mol
LogP1.36
Rot. Bonds5

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

2-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole (PubChem CID 46837868) has the molecular formula C15H16N2O5S2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole
PubChem CID46837868
Molecular FormulaC15H16N2O5S2
Molecular Weight368.44 g/mol
Exact Mass368.05
IUPAC Name2-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)c2c[nH]cc2S(=O)(=O)CC2=NCCO2)cc1
InChIInChI=1S/C15H16N2O5S2/c1-11-2-4-12(5-3-11)24(20,21)14-9-16-8-13(14)23(18,19)10-15-17-6-7-22-15/h2-5,8-9,16H,6-7,10H2,1H3
InChIKeyLLFMCQGZVXJKEW-UHFFFAOYSA-N
XLogP1.36
TPSA105.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole (CID 46837868) is 2-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole is Cc1ccc(S(=O)(=O)c2c[nH]cc2S(=O)(=O)CC2=NCCO2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is LLFMCQGZVXJKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S2/c1-11-2-4-12(5-3-11)24(20,21)14-9-16-8-13(14)23(18,19)10-15-17-6-7-22-15/h2-5,8-9,16H,6-7,10H2,1H3.
What are the key properties of 2-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole?
2-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 368.44 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 46837868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).