3,4-dibromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methylpyrrole-2-carbonitrile

C11H9Br2N3O3S — CID 11464376

IUPAC3,4-dibromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methylpyrrole-2-carbonitrile
SMILESCc1noc(C)c1S(=O)(=O)n1c(C)c(Br)c(Br)c1C#N
InChIInChI=1S/C11H9Br2N3O3S/c1-5-11(7(3)19-15-5)20(17,18)16-6(2)9(12)10(13)8(16)4-14/h1-3H3
InChIKeyCXEUDLFGEAGCDS-UHFFFAOYSA-N
MW423.09 g/mol
LogP3.04
Rot. Bonds2

About 3,4-dibromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methylpyrrole-2-carbonitrile

3,4-dibromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methylpyrrole-2-carbonitrile (PubChem CID 11464376) has the molecular formula C11H9Br2N3O3S and a molecular weight of 423.09 g/mol. Its IUPAC name is 3,4-dibromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name3,4-dibromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methylpyrrole-2-carbonitrile
PubChem CID11464376
Molecular FormulaC11H9Br2N3O3S
Molecular Weight423.09 g/mol
Exact Mass420.87
IUPAC Name3,4-dibromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methylpyrrole-2-carbonitrile
SMILESCc1noc(C)c1S(=O)(=O)n1c(C)c(Br)c(Br)c1C#N
InChIInChI=1S/C11H9Br2N3O3S/c1-5-11(7(3)19-15-5)20(17,18)16-6(2)9(12)10(13)8(16)4-14/h1-3H3
InChIKeyCXEUDLFGEAGCDS-UHFFFAOYSA-N
XLogP3.04
TPSA88.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.09
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-amine
CID 65245066
3,5-dimethyl-1,2-oxazole-4-sulfonic acid;hydrochloride
CID 142193627
6-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 23763505
3,5-dimethyl-4-(1,3-oxazolidin-3-ylsulfonyl)-1,2-oxazole
CID 110740099
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 3345472
6-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]pyridine-3-carbonitrile
CID 154768832
3,5-dimethyl-1,2-oxazole-4-sulfonamide;3,5-dimethyl-1,2-oxazole-4-sulfonyl chloride
CID 162113244
propane;N,N,3,5-tetramethyl-1,2-oxazole-4-sulfonamide
CID 170621891
O-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methyl]hydroxylamine
CID 39392885
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidine-3-carboxylic acid
CID 62707263
4-bromo-5-methyl-1,2-oxazole-3-carbonitrile
CID 116858984
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-2-carbaldehyde
CID 63846213

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methylpyrrole-2-carbonitrile?
The IUPAC name of 3,4-dibromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methylpyrrole-2-carbonitrile (CID 11464376) is 3,4-dibromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 3,4-dibromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methylpyrrole-2-carbonitrile?
The canonical SMILES for 3,4-dibromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methylpyrrole-2-carbonitrile is Cc1noc(C)c1S(=O)(=O)n1c(C)c(Br)c(Br)c1C#N.
What is the InChIKey of 3,4-dibromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methylpyrrole-2-carbonitrile?
The InChIKey is CXEUDLFGEAGCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2N3O3S/c1-5-11(7(3)19-15-5)20(17,18)16-6(2)9(12)10(13)8(16)4-14/h1-3H3.
What are the key properties of 3,4-dibromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methylpyrrole-2-carbonitrile?
3,4-dibromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methylpyrrole-2-carbonitrile has a molecular weight of 423.09 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 11464376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).