2-benzyl-4-(4-methylphenyl)sulfonyl-3-phenyl-1-prop-2-enylpyrrole

C27H25NO2S — CID 71818041

IUPAC2-benzyl-4-(4-methylphenyl)sulfonyl-3-phenyl-1-prop-2-enylpyrrole
SMILESC=CCn1cc(S(=O)(=O)c2ccc(C)cc2)c(-c2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C27H25NO2S/c1-3-18-28-20-26(31(29,30)24-16-14-21(2)15-17-24)27(23-12-8-5-9-13-23)25(28)19-22-10-6-4-7-11-22/h3-17,20H,1,18-19H2,2H3
InChIKeyUNYLLEZYAUOCSJ-UHFFFAOYSA-N
MW427.57 g/mol
LogP6.07
Rot. Bonds7

About 2-benzyl-4-(4-methylphenyl)sulfonyl-3-phenyl-1-prop-2-enylpyrrole

2-benzyl-4-(4-methylphenyl)sulfonyl-3-phenyl-1-prop-2-enylpyrrole (PubChem CID 71818041) has the molecular formula C27H25NO2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-benzyl-4-(4-methylphenyl)sulfonyl-3-phenyl-1-prop-2-enylpyrrole.

Molecular Properties

Compound Name2-benzyl-4-(4-methylphenyl)sulfonyl-3-phenyl-1-prop-2-enylpyrrole
PubChem CID71818041
Molecular FormulaC27H25NO2S
Molecular Weight427.57 g/mol
Exact Mass427.16
IUPAC Name2-benzyl-4-(4-methylphenyl)sulfonyl-3-phenyl-1-prop-2-enylpyrrole
SMILESC=CCn1cc(S(=O)(=O)c2ccc(C)cc2)c(-c2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C27H25NO2S/c1-3-18-28-20-26(31(29,30)24-16-14-21(2)15-17-24)27(23-12-8-5-9-13-23)25(28)19-22-10-6-4-7-11-22/h3-17,20H,1,18-19H2,2H3
InChIKeyUNYLLEZYAUOCSJ-UHFFFAOYSA-N
XLogP6.07
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
N-benzyl-2-[3-(4-methylphenyl)sulfonylindol-1-yl]acetamide
CID 16935583
2-(4-methylphenyl)sulfonyl-4-phenyl-1-[4-(4-phenylphenyl)phenyl]benzene
CID 102599504
2-(4-methylphenyl)sulfonyl-1,4-diphenylbenzene
CID 102599502
3-(4-methylphenyl)sulfonyl-1,4-diphenylpyrrole
CID 14006843
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934
1-methyl-4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]benzene;1-methyl-4-[4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]phenyl]benzene;1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]benzene;1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]benzene
CID 161103806
3-(benzenesulfonyl)-4,5-dimethyl-1-prop-2-enylpyrrol-2-amine
CID 71685919
2-(4-methylphenyl)sulfonylbenzenesulfonate
CID 22251002
benzenesulfonylbenzene;1-(benzenesulfonyl)-4-[4-(benzenesulfonyl)phenyl]benzene;(2-benzoylphenyl)-phenylmethanone;[4-(4-benzoylphenyl)phenyl]-phenylmethanone;benzylbenzene;1,1'-biphenyl;1,2-bis(benzenesulfonyl)benzene;diphenylmethanone
CID 160969296

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(4-methylphenyl)sulfonyl-3-phenyl-1-prop-2-enylpyrrole?
The IUPAC name of 2-benzyl-4-(4-methylphenyl)sulfonyl-3-phenyl-1-prop-2-enylpyrrole (CID 71818041) is 2-benzyl-4-(4-methylphenyl)sulfonyl-3-phenyl-1-prop-2-enylpyrrole.
What is the SMILES notation for 2-benzyl-4-(4-methylphenyl)sulfonyl-3-phenyl-1-prop-2-enylpyrrole?
The canonical SMILES for 2-benzyl-4-(4-methylphenyl)sulfonyl-3-phenyl-1-prop-2-enylpyrrole is C=CCn1cc(S(=O)(=O)c2ccc(C)cc2)c(-c2ccccc2)c1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-(4-methylphenyl)sulfonyl-3-phenyl-1-prop-2-enylpyrrole?
The InChIKey is UNYLLEZYAUOCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO2S/c1-3-18-28-20-26(31(29,30)24-16-14-21(2)15-17-24)27(23-12-8-5-9-13-23)25(28)19-22-10-6-4-7-11-22/h3-17,20H,1,18-19H2,2H3.
What are the key properties of 2-benzyl-4-(4-methylphenyl)sulfonyl-3-phenyl-1-prop-2-enylpyrrole?
2-benzyl-4-(4-methylphenyl)sulfonyl-3-phenyl-1-prop-2-enylpyrrole has a molecular weight of 427.57 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(4-methylphenyl)sulfonyl-3-phenyl-1-prop-2-enylpyrrole is sourced from PubChem (CID 71818041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).