[5-(4-chlorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-methylphenyl)methanone;sulfane

C25H22ClNOS — CID 174584784

IUPAC[5-(4-chlorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-methylphenyl)methanone;sulfane
SMILESCc1ccc(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2C)cc1.S
InChIInChI=1S/C25H20ClNO.H2S/c1-17-8-10-20(11-9-17)25(28)23-16-24(19-12-14-21(26)15-13-19)27(18(23)2)22-6-4-3-5-7-22;/h3-16H,1-2H3;1H2
InChIKeyKAHXXIYDXIUJEC-UHFFFAOYSA-N
MW419.98 g/mol
LogP6.76
Rot. Bonds4

About [5-(4-chlorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-methylphenyl)methanone;sulfane

[5-(4-chlorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-methylphenyl)methanone;sulfane (PubChem CID 174584784) has the molecular formula C25H22ClNOS and a molecular weight of 419.98 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-methylphenyl)methanone;sulfane.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-methylphenyl)methanone;sulfane
PubChem CID174584784
Molecular FormulaC25H22ClNOS
Molecular Weight419.98 g/mol
Exact Mass419.11
IUPAC Name[5-(4-chlorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-methylphenyl)methanone;sulfane
SMILESCc1ccc(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2C)cc1.S
InChIInChI=1S/C25H20ClNO.H2S/c1-17-8-10-20(11-9-17)25(28)23-16-24(19-12-14-21(26)15-13-19)27(18(23)2)22-6-4-3-5-7-22;/h3-16H,1-2H3;1H2
InChIKeyKAHXXIYDXIUJEC-UHFFFAOYSA-N
XLogP6.76
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.98
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

[5-(4-chlorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-methylphenyl)methanone
CID 141193496
5-(4-chlorophenyl)-2-methyl-1-phenyl-N-propan-2-ylpyrrole-3-carboxamide
CID 7213689
5-(4-chlorophenyl)-2-methyl-N-(2-methylphenyl)-1-phenylpyrrole-3-carboxamide
CID 2742338
5-(4-chlorophenyl)-2-methyl-1-phenyl-N-propylpyrrole-3-carboxamide
CID 7307046
5-(4-chlorophenyl)-N-ethoxy-2-methyl-1-phenylpyrrole-3-carboxamide
CID 7213183
[4-[5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone
CID 3899954
1-[1-(4-chlorophenyl)-2-methyl-5-naphthalen-2-ylpyrrol-3-yl]ethanone
CID 132600498
5-(4-chlorophenyl)-N-ethoxy-2-methyl-1-(4-methylphenyl)pyrrole-3-carboxamide
CID 7212618
[5-(4-chlorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 7213876
5-(4-chlorophenyl)-2-methyl-N-(2-morpholin-4-ylethyl)-1-phenylpyrrole-3-carboxamide
CID 7306840
1-[5-(4-chlorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-N-methylmethanamine
CID 171342960
N-benzyl-5-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide
CID 7307072

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-methylphenyl)methanone;sulfane?
The IUPAC name of [5-(4-chlorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-methylphenyl)methanone;sulfane (CID 174584784) is [5-(4-chlorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-methylphenyl)methanone;sulfane.
What is the SMILES notation for [5-(4-chlorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-methylphenyl)methanone;sulfane?
The canonical SMILES for [5-(4-chlorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-methylphenyl)methanone;sulfane is Cc1ccc(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2C)cc1.S.
What is the InChIKey of [5-(4-chlorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-methylphenyl)methanone;sulfane?
The InChIKey is KAHXXIYDXIUJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO.H2S/c1-17-8-10-20(11-9-17)25(28)23-16-24(19-12-14-21(26)15-13-19)27(18(23)2)22-6-4-3-5-7-22;/h3-16H,1-2H3;1H2.
What are the key properties of [5-(4-chlorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-methylphenyl)methanone;sulfane?
[5-(4-chlorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-methylphenyl)methanone;sulfane has a molecular weight of 419.98 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-methylphenyl)methanone;sulfane is sourced from PubChem (CID 174584784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).