6-ethylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid

C18H25F3N2O4S — CID 155829990

IUPAC6-ethylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(c3ccccc3)CCN(C)C2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-3-21(19,20)18-12-10-16(14-7-5-4-6-8-14)9-11-17(2)15(16)13-18;3-2(4,5)1(6)7/h4-8,15H,3,9-13H2,1-2H3;(H,6,7)
InChIKeyKYIXWRVPBSHPNB-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.32
Rot. Bonds3

About 6-ethylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid

6-ethylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155829990) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 6-ethylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-ethylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155829990
Molecular FormulaC18H25F3N2O4S
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC Name6-ethylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(c3ccccc3)CCN(C)C2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-3-21(19,20)18-12-10-16(14-7-5-4-6-8-14)9-11-17(2)15(16)13-18;3-2(4,5)1(6)7/h4-8,15H,3,9-13H2,1-2H3;(H,6,7)
InChIKeyKYIXWRVPBSHPNB-UHFFFAOYSA-N
XLogP2.32
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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1-Methyl-6-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
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1-(1-Ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanone;2,2,2-trifluoroacetic acid
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1-(1-Methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)propan-1-one;2,2,2-trifluoroacetic acid
CID 155838934

Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-ethylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid (CID 155829990) is 6-ethylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-ethylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-ethylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC2(c3ccccc3)CCN(C)C2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-ethylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is KYIXWRVPBSHPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S.C2HF3O2/c1-3-21(19,20)18-12-10-16(14-7-5-4-6-8-14)9-11-17(2)15(16)13-18;3-2(4,5)1(6)7/h4-8,15H,3,9-13H2,1-2H3;(H,6,7).
What are the key properties of 6-ethylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid?
6-ethylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 422.47 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).