(E)-N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-2-(4-methylphenyl)ethenesulfonamide

C21H21N3O2S — CID 90557421

IUPAC(E)-N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-2-(4-methylphenyl)ethenesulfonamide
SMILESCc1ccc(/C=C/S(=O)(=O)Nc2ccc(-c3cnc4n3CCC4)cc2)cc1
InChIInChI=1S/C21H21N3O2S/c1-16-4-6-17(7-5-16)12-14-27(25,26)23-19-10-8-18(9-11-19)20-15-22-21-3-2-13-24(20)21/h4-12,14-15,23H,2-3,13H2,1H3/b14-12+
InChIKeyYRGYRTYUQDVRGM-WYMLVPIESA-N
MW379.49 g/mol
LogP4.22
Rot. Bonds5

About (E)-N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-2-(4-methylphenyl)ethenesulfonamide

(E)-N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-2-(4-methylphenyl)ethenesulfonamide (PubChem CID 90557421) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is (E)-N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-2-(4-methylphenyl)ethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-2-(4-methylphenyl)ethenesulfonamide
PubChem CID90557421
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name(E)-N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-2-(4-methylphenyl)ethenesulfonamide
SMILESCc1ccc(/C=C/S(=O)(=O)Nc2ccc(-c3cnc4n3CCC4)cc2)cc1
InChIInChI=1S/C21H21N3O2S/c1-16-4-6-17(7-5-16)12-14-27(25,26)23-19-10-8-18(9-11-19)20-15-22-21-3-2-13-24(20)21/h4-12,14-15,23H,2-3,13H2,1H3/b14-12+
InChIKeyYRGYRTYUQDVRGM-WYMLVPIESA-N
XLogP4.22
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-2-(4-methylphenyl)ethenesulfonamide?
The IUPAC name of (E)-N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-2-(4-methylphenyl)ethenesulfonamide (CID 90557421) is (E)-N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-2-(4-methylphenyl)ethenesulfonamide.
What is the SMILES notation for (E)-N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-2-(4-methylphenyl)ethenesulfonamide?
The canonical SMILES for (E)-N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-2-(4-methylphenyl)ethenesulfonamide is Cc1ccc(/C=C/S(=O)(=O)Nc2ccc(-c3cnc4n3CCC4)cc2)cc1.
What is the InChIKey of (E)-N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-2-(4-methylphenyl)ethenesulfonamide?
The InChIKey is YRGYRTYUQDVRGM-WYMLVPIESA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-16-4-6-17(7-5-16)12-14-27(25,26)23-19-10-8-18(9-11-19)20-15-22-21-3-2-13-24(20)21/h4-12,14-15,23H,2-3,13H2,1H3/b14-12+.
What are the key properties of (E)-N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-2-(4-methylphenyl)ethenesulfonamide?
(E)-N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-2-(4-methylphenyl)ethenesulfonamide has a molecular weight of 379.49 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-2-(4-methylphenyl)ethenesulfonamide is sourced from PubChem (CID 90557421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).