3,5-dichloro-4-[[(1S,5R)-1,5-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-N-(2-imidazol-1-ylethyl)aniline;2,2,2-trifluoroacetic acid

C21H25Cl2F3N4O4S — CID 167986655

IUPAC3,5-dichloro-4-[[(1S,5R)-1,5-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-N-(2-imidazol-1-ylethyl)aniline;2,2,2-trifluoroacetic acid
SMILESC[C@@]12CC[C@]1(C)CN(S(=O)(=O)c1c(Cl)cc(NCCn3ccnc3)cc1Cl)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24Cl2N4O2S.C2HF3O2/c1-18-3-4-19(18,2)12-25(11-18)28(26,27)17-15(20)9-14(10-16(17)21)23-6-8-24-7-5-22-13-24;3-2(4,5)1(6)7/h5,7,9-10,13,23H,3-4,6,8,11-12H2,1-2H3;(H,6,7)/t18-,19+;
InChIKeyAMFQOXNDWGGOMT-AQDIUKAZSA-N
MW557.42 g/mol
LogP4.75
Rot. Bonds6

About 3,5-dichloro-4-[[(1S,5R)-1,5-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-N-(2-imidazol-1-ylethyl)aniline;2,2,2-trifluoroacetic acid

3,5-dichloro-4-[[(1S,5R)-1,5-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-N-(2-imidazol-1-ylethyl)aniline;2,2,2-trifluoroacetic acid (PubChem CID 167986655) has the molecular formula C21H25Cl2F3N4O4S and a molecular weight of 557.42 g/mol. Its IUPAC name is 3,5-dichloro-4-[[(1S,5R)-1,5-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-N-(2-imidazol-1-ylethyl)aniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,5-dichloro-4-[[(1S,5R)-1,5-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-N-(2-imidazol-1-ylethyl)aniline;2,2,2-trifluoroacetic acid
PubChem CID167986655
Molecular FormulaC21H25Cl2F3N4O4S
Molecular Weight557.42 g/mol
Exact Mass556.09
IUPAC Name3,5-dichloro-4-[[(1S,5R)-1,5-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-N-(2-imidazol-1-ylethyl)aniline;2,2,2-trifluoroacetic acid
SMILESC[C@@]12CC[C@]1(C)CN(S(=O)(=O)c1c(Cl)cc(NCCn3ccnc3)cc1Cl)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24Cl2N4O2S.C2HF3O2/c1-18-3-4-19(18,2)12-25(11-18)28(26,27)17-15(20)9-14(10-16(17)21)23-6-8-24-7-5-22-13-24;3-2(4,5)1(6)7/h5,7,9-10,13,23H,3-4,6,8,11-12H2,1-2H3;(H,6,7)/t18-,19+;
InChIKeyAMFQOXNDWGGOMT-AQDIUKAZSA-N
XLogP4.75
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.42
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[[(1S,5R)-1,5-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-N-(2-imidazol-1-ylethyl)aniline;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,5-dichloro-4-[[(1S,5R)-1,5-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-N-(2-imidazol-1-ylethyl)aniline;2,2,2-trifluoroacetic acid (CID 167986655) is 3,5-dichloro-4-[[(1S,5R)-1,5-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-N-(2-imidazol-1-ylethyl)aniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,5-dichloro-4-[[(1S,5R)-1,5-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-N-(2-imidazol-1-ylethyl)aniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,5-dichloro-4-[[(1S,5R)-1,5-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-N-(2-imidazol-1-ylethyl)aniline;2,2,2-trifluoroacetic acid is C[C@@]12CC[C@]1(C)CN(S(=O)(=O)c1c(Cl)cc(NCCn3ccnc3)cc1Cl)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 3,5-dichloro-4-[[(1S,5R)-1,5-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-N-(2-imidazol-1-ylethyl)aniline;2,2,2-trifluoroacetic acid?
The InChIKey is AMFQOXNDWGGOMT-AQDIUKAZSA-N. The full InChI is InChI=1S/C19H24Cl2N4O2S.C2HF3O2/c1-18-3-4-19(18,2)12-25(11-18)28(26,27)17-15(20)9-14(10-16(17)21)23-6-8-24-7-5-22-13-24;3-2(4,5)1(6)7/h5,7,9-10,13,23H,3-4,6,8,11-12H2,1-2H3;(H,6,7)/t18-,19+;.
What are the key properties of 3,5-dichloro-4-[[(1S,5R)-1,5-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-N-(2-imidazol-1-ylethyl)aniline;2,2,2-trifluoroacetic acid?
3,5-dichloro-4-[[(1S,5R)-1,5-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-N-(2-imidazol-1-ylethyl)aniline;2,2,2-trifluoroacetic acid has a molecular weight of 557.42 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[[(1S,5R)-1,5-dimethyl-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]-N-(2-imidazol-1-ylethyl)aniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167986655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).