2-[(3-chlorophenyl)methyl-methylamino]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone

C20H25ClN2O3S — CID 18094063

IUPAC2-[(3-chlorophenyl)methyl-methylamino]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CN(C)Cc2cccc(Cl)c2)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C20H25ClN2O3S/c1-14-9-19(15(2)23(14)18-7-8-27(25,26)13-18)20(24)12-22(3)11-16-5-4-6-17(21)10-16/h4-6,9-10,18H,7-8,11-13H2,1-3H3
InChIKeyQIDBIPIXEFQOGL-UHFFFAOYSA-N
MW408.95 g/mol
LogP3.43
Rot. Bonds6

About 2-[(3-chlorophenyl)methyl-methylamino]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone

2-[(3-chlorophenyl)methyl-methylamino]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 18094063) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-methylamino]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-methylamino]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID18094063
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC Name2-[(3-chlorophenyl)methyl-methylamino]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CN(C)Cc2cccc(Cl)c2)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C20H25ClN2O3S/c1-14-9-19(15(2)23(14)18-7-8-27(25,26)13-18)20(24)12-22(3)11-16-5-4-6-17(21)10-16/h4-6,9-10,18H,7-8,11-13H2,1-3H3
InChIKeyQIDBIPIXEFQOGL-UHFFFAOYSA-N
XLogP3.43
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-methylamino]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[(3-chlorophenyl)methyl-methylamino]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 18094063) is 2-[(3-chlorophenyl)methyl-methylamino]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-methylamino]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-methylamino]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CN(C)Cc2cccc(Cl)c2)c(C)n1C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-methylamino]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is QIDBIPIXEFQOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3S/c1-14-9-19(15(2)23(14)18-7-8-27(25,26)13-18)20(24)12-22(3)11-16-5-4-6-17(21)10-16/h4-6,9-10,18H,7-8,11-13H2,1-3H3.
What are the key properties of 2-[(3-chlorophenyl)methyl-methylamino]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-[(3-chlorophenyl)methyl-methylamino]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 408.95 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-methylamino]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 18094063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).