N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidine-3-sulfonamide;2,2,2-trifluoroacetic acid

C18H23F3N4O5S — CID 167881805

IUPACN-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidine-3-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCCc1noc(-c2ccc(CCNS(=O)(=O)C3CCNC3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O3S.C2HF3O2/c1-2-15-19-16(23-20-15)13-5-3-12(4-6-13)7-10-18-24(21,22)14-8-9-17-11-14;3-2(4,5)1(6)7/h3-6,14,17-18H,2,7-11H2,1H3;(H,6,7)
InChIKeyULUVFSCQULVTHD-UHFFFAOYSA-N
MW464.47 g/mol
LogP1.76
Rot. Bonds7

About N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidine-3-sulfonamide;2,2,2-trifluoroacetic acid

N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidine-3-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 167881805) has the molecular formula C18H23F3N4O5S and a molecular weight of 464.47 g/mol. Its IUPAC name is N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidine-3-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidine-3-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID167881805
Molecular FormulaC18H23F3N4O5S
Molecular Weight464.47 g/mol
Exact Mass464.13
IUPAC NameN-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidine-3-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCCc1noc(-c2ccc(CCNS(=O)(=O)C3CCNC3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O3S.C2HF3O2/c1-2-15-19-16(23-20-15)13-5-3-12(4-6-13)7-10-18-24(21,22)14-8-9-17-11-14;3-2(4,5)1(6)7/h3-6,14,17-18H,2,7-11H2,1H3;(H,6,7)
InChIKeyULUVFSCQULVTHD-UHFFFAOYSA-N
XLogP1.76
TPSA134.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidine-3-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidine-3-sulfonamide;2,2,2-trifluoroacetic acid (CID 167881805) is N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidine-3-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidine-3-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidine-3-sulfonamide;2,2,2-trifluoroacetic acid is CCc1noc(-c2ccc(CCNS(=O)(=O)C3CCNC3)cc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidine-3-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is ULUVFSCQULVTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S.C2HF3O2/c1-2-15-19-16(23-20-15)13-5-3-12(4-6-13)7-10-18-24(21,22)14-8-9-17-11-14;3-2(4,5)1(6)7/h3-6,14,17-18H,2,7-11H2,1H3;(H,6,7).
What are the key properties of N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidine-3-sulfonamide;2,2,2-trifluoroacetic acid?
N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidine-3-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 464.47 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidine-3-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167881805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).