3-(benzenesulfonyl)-1,2-dimethyl-5-phenylpyrrole

C18H17NO2S — CID 14006844

IUPAC3-(benzenesulfonyl)-1,2-dimethyl-5-phenylpyrrole
SMILESCc1c(S(=O)(=O)c2ccccc2)cc(-c2ccccc2)n1C
InChIInChI=1S/C18H17NO2S/c1-14-18(22(20,21)16-11-7-4-8-12-16)13-17(19(14)2)15-9-5-3-6-10-15/h3-13H,1-2H3
InChIKeyXIYILURQFYMTGA-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.83
Rot. Bonds3

About 3-(benzenesulfonyl)-1,2-dimethyl-5-phenylpyrrole

3-(benzenesulfonyl)-1,2-dimethyl-5-phenylpyrrole (PubChem CID 14006844) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1,2-dimethyl-5-phenylpyrrole.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1,2-dimethyl-5-phenylpyrrole
PubChem CID14006844
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name3-(benzenesulfonyl)-1,2-dimethyl-5-phenylpyrrole
SMILESCc1c(S(=O)(=O)c2ccccc2)cc(-c2ccccc2)n1C
InChIInChI=1S/C18H17NO2S/c1-14-18(22(20,21)16-11-7-4-8-12-16)13-17(19(14)2)15-9-5-3-6-10-15/h3-13H,1-2H3
InChIKeyXIYILURQFYMTGA-UHFFFAOYSA-N
XLogP3.83
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(benzenesulfonyl)-1,5-dimethyl-2-phenylpyrrole
CID 14006847
3-(benzenesulfonyl)-2-methoxy-5-phenylfuran
CID 86030515
1,2-bis(benzenesulfonyl)benzene
CID 19980733
(1,2-dimethyl-5-phenylpyrrol-3-yl)methanamine
CID 82506137
3-methyl-N-[4-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]sulfonylphenyl]-4-phenyl-1,3-thiazol-2-imine
CID 122373825
1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
sodium;1,2-dimethyl-4-oxo-6-phenylpyridine-3-carboxylic acid;hydride
CID 173391931
1,5-bis(benzenesulfonyl)-2-ethoxy-4-methylbenzene
CID 19349214
2,6-dimethyl-3,7-diphenyl-2,6-naphthyridine-1,5-dione
CID 139056191
1-methyl-2-phenylindole-5-sulfonic acid
CID 15768512
2-(4-methylphenyl)sulfonyl-4-phenyl-1-[4-(4-phenylphenyl)phenyl]benzene
CID 102599504
2-(4-methylphenyl)sulfonyl-1,4-diphenylbenzene
CID 102599502

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1,2-dimethyl-5-phenylpyrrole?
The IUPAC name of 3-(benzenesulfonyl)-1,2-dimethyl-5-phenylpyrrole (CID 14006844) is 3-(benzenesulfonyl)-1,2-dimethyl-5-phenylpyrrole.
What is the SMILES notation for 3-(benzenesulfonyl)-1,2-dimethyl-5-phenylpyrrole?
The canonical SMILES for 3-(benzenesulfonyl)-1,2-dimethyl-5-phenylpyrrole is Cc1c(S(=O)(=O)c2ccccc2)cc(-c2ccccc2)n1C.
What is the InChIKey of 3-(benzenesulfonyl)-1,2-dimethyl-5-phenylpyrrole?
The InChIKey is XIYILURQFYMTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-14-18(22(20,21)16-11-7-4-8-12-16)13-17(19(14)2)15-9-5-3-6-10-15/h3-13H,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-1,2-dimethyl-5-phenylpyrrole?
3-(benzenesulfonyl)-1,2-dimethyl-5-phenylpyrrole has a molecular weight of 311.41 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1,2-dimethyl-5-phenylpyrrole is sourced from PubChem (CID 14006844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).