1-[5-(5-chloro-3-pyridinyl)-1-[(2,5-dichlorophenyl)methyl]pyrrol-2-yl]-2-methylsulfonylethanone

C19H15Cl3N2O3S — CID 153271371

IUPAC1-[5-(5-chloro-3-pyridinyl)-1-[(2,5-dichlorophenyl)methyl]pyrrol-2-yl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)c1ccc(-c2cncc(Cl)c2)n1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C19H15Cl3N2O3S/c1-28(26,27)11-19(25)18-5-4-17(12-6-15(21)9-23-8-12)24(18)10-13-7-14(20)2-3-16(13)22/h2-9H,10-11H2,1H3
InChIKeyWXESBQKALXAKBO-UHFFFAOYSA-N
MW457.77 g/mol
LogP4.79
Rot. Bonds6

About 1-[5-(5-chloro-3-pyridinyl)-1-[(2,5-dichlorophenyl)methyl]pyrrol-2-yl]-2-methylsulfonylethanone

1-[5-(5-chloro-3-pyridinyl)-1-[(2,5-dichlorophenyl)methyl]pyrrol-2-yl]-2-methylsulfonylethanone (PubChem CID 153271371) has the molecular formula C19H15Cl3N2O3S and a molecular weight of 457.77 g/mol. Its IUPAC name is 1-[5-(5-chloro-3-pyridinyl)-1-[(2,5-dichlorophenyl)methyl]pyrrol-2-yl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[5-(5-chloro-3-pyridinyl)-1-[(2,5-dichlorophenyl)methyl]pyrrol-2-yl]-2-methylsulfonylethanone
PubChem CID153271371
Molecular FormulaC19H15Cl3N2O3S
Molecular Weight457.77 g/mol
Exact Mass455.99
IUPAC Name1-[5-(5-chloro-3-pyridinyl)-1-[(2,5-dichlorophenyl)methyl]pyrrol-2-yl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)c1ccc(-c2cncc(Cl)c2)n1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C19H15Cl3N2O3S/c1-28(26,27)11-19(25)18-5-4-17(12-6-15(21)9-23-8-12)24(18)10-13-7-14(20)2-3-16(13)22/h2-9H,10-11H2,1H3
InChIKeyWXESBQKALXAKBO-UHFFFAOYSA-N
XLogP4.79
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.77
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[5-(5-chloro-3-pyridinyl)-1-[(2,5-dichlorophenyl)methyl]pyrrol-2-yl]-2-methylsulfonylethanone with MolForge

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Related Compounds

3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-(5-methylsulfonyl-3-pyridinyl)imidazole-4-carboxylic acid
CID 118428185
3-[(2,5-dichlorophenyl)methyl]-2-(5-methyl-3-pyridinyl)imidazole-4-carboxylic acid
CID 118416912
3-chloro-5-[1-[(2,5-dichlorophenyl)methyl]-5-(4H-triazol-5-yl)imidazol-2-yl]pyridine
CID 148667758
1-[6-[(5-chloro-2-phenylindol-1-yl)methyl]-2-pyridinyl]-2-methylsulfonylethanone
CID 158537819
3-[(2,5-dichlorophenyl)methyl]-2-(6-methoxypyrazin-2-yl)-5-methylimidazole-4-carboxylic acid
CID 126685761
1-(4-chlorophenyl)-2-methylsulfonylethanone
CID 2735795
1-[(2,5-dichlorophenyl)methyl]-6-oxopyridine-2-carbonyl chloride
CID 118093452
3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-quinolin-3-ylimidazole-4-carboxylic acid
CID 118416919
1-[(2,5-dichlorophenyl)methyl]pyrazole-4-sulfonamide
CID 81340006
2-[1-[(2,5-dichlorophenyl)methyl]-2-pyridin-3-ylimidazol-4-yl]propan-2-ol
CID 141496313
1-(5-amino-1-methylpyrazol-4-yl)-2-(2,5-dichlorophenyl)ethanone
CID 65360640
1-[(2,5-dichlorophenyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole
CID 116626515

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-chloro-3-pyridinyl)-1-[(2,5-dichlorophenyl)methyl]pyrrol-2-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[5-(5-chloro-3-pyridinyl)-1-[(2,5-dichlorophenyl)methyl]pyrrol-2-yl]-2-methylsulfonylethanone (CID 153271371) is 1-[5-(5-chloro-3-pyridinyl)-1-[(2,5-dichlorophenyl)methyl]pyrrol-2-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[5-(5-chloro-3-pyridinyl)-1-[(2,5-dichlorophenyl)methyl]pyrrol-2-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[5-(5-chloro-3-pyridinyl)-1-[(2,5-dichlorophenyl)methyl]pyrrol-2-yl]-2-methylsulfonylethanone is CS(=O)(=O)CC(=O)c1ccc(-c2cncc(Cl)c2)n1Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-[5-(5-chloro-3-pyridinyl)-1-[(2,5-dichlorophenyl)methyl]pyrrol-2-yl]-2-methylsulfonylethanone?
The InChIKey is WXESBQKALXAKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3N2O3S/c1-28(26,27)11-19(25)18-5-4-17(12-6-15(21)9-23-8-12)24(18)10-13-7-14(20)2-3-16(13)22/h2-9H,10-11H2,1H3.
What are the key properties of 1-[5-(5-chloro-3-pyridinyl)-1-[(2,5-dichlorophenyl)methyl]pyrrol-2-yl]-2-methylsulfonylethanone?
1-[5-(5-chloro-3-pyridinyl)-1-[(2,5-dichlorophenyl)methyl]pyrrol-2-yl]-2-methylsulfonylethanone has a molecular weight of 457.77 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-chloro-3-pyridinyl)-1-[(2,5-dichlorophenyl)methyl]pyrrol-2-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 153271371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).