1-(3-chloro-4-methylphenyl)-2-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]ethanone

C20H24ClN3O3S — CID 159835402

IUPAC1-(3-chloro-4-methylphenyl)-2-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]ethanone
SMILESCc1ccc(C(=O)CC2CCC3CN(S(=O)(=O)c4cn(C)cn4)CC23)cc1Cl
InChIInChI=1S/C20H24ClN3O3S/c1-13-3-4-15(7-18(13)21)19(25)8-14-5-6-16-9-24(10-17(14)16)28(26,27)20-11-23(2)12-22-20/h3-4,7,11-12,14,16-17H,5-6,8-10H2,1-2H3
InChIKeyOEUOOOGMOMTAPA-UHFFFAOYSA-N
MW421.95 g/mol
LogP3.30
Rot. Bonds5

About 1-(3-chloro-4-methylphenyl)-2-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]ethanone

1-(3-chloro-4-methylphenyl)-2-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]ethanone (PubChem CID 159835402) has the molecular formula C20H24ClN3O3S and a molecular weight of 421.95 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-2-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-2-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]ethanone
PubChem CID159835402
Molecular FormulaC20H24ClN3O3S
Molecular Weight421.95 g/mol
Exact Mass421.12
IUPAC Name1-(3-chloro-4-methylphenyl)-2-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]ethanone
SMILESCc1ccc(C(=O)CC2CCC3CN(S(=O)(=O)c4cn(C)cn4)CC23)cc1Cl
InChIInChI=1S/C20H24ClN3O3S/c1-13-3-4-15(7-18(13)21)19(25)8-14-5-6-16-9-24(10-17(14)16)28(26,27)20-11-23(2)12-22-20/h3-4,7,11-12,14,16-17H,5-6,8-10H2,1-2H3
InChIKeyOEUOOOGMOMTAPA-UHFFFAOYSA-N
XLogP3.30
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-2-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]ethanone?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-2-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]ethanone (CID 159835402) is 1-(3-chloro-4-methylphenyl)-2-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]ethanone.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-2-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]ethanone?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-2-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]ethanone is Cc1ccc(C(=O)CC2CCC3CN(S(=O)(=O)c4cn(C)cn4)CC23)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-2-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]ethanone?
The InChIKey is OEUOOOGMOMTAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3S/c1-13-3-4-15(7-18(13)21)19(25)8-14-5-6-16-9-24(10-17(14)16)28(26,27)20-11-23(2)12-22-20/h3-4,7,11-12,14,16-17H,5-6,8-10H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-2-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]ethanone?
1-(3-chloro-4-methylphenyl)-2-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]ethanone has a molecular weight of 421.95 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-2-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]ethanone is sourced from PubChem (CID 159835402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).