13-ethyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-sulfonamide;2,2,2-trifluoroacetic acid

C17H29F3N4O5S — CID 155840127

IUPAC13-ethyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCCN1CC2(CCN(S(=O)(=O)N(C)C)CC2)C2(CCNC2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H28N4O3S.C2HF3O2/c1-4-18-11-14(15(12-18)5-8-16-13(15)20)6-9-19(10-7-14)23(21,22)17(2)3;3-2(4,5)1(6)7/h4-12H2,1-3H3,(H,16,20);(H,6,7)
InChIKeyGJDVREJTKRBWHF-UHFFFAOYSA-N
MW458.50 g/mol
LogP0.35
Rot. Bonds3

About 13-ethyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-sulfonamide;2,2,2-trifluoroacetic acid

13-ethyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155840127) has the molecular formula C17H29F3N4O5S and a molecular weight of 458.50 g/mol. Its IUPAC name is 13-ethyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name13-ethyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155840127
Molecular FormulaC17H29F3N4O5S
Molecular Weight458.50 g/mol
Exact Mass458.18
IUPAC Name13-ethyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCCN1CC2(CCN(S(=O)(=O)N(C)C)CC2)C2(CCNC2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H28N4O3S.C2HF3O2/c1-4-18-11-14(15(12-18)5-8-16-13(15)20)6-9-19(10-7-14)23(21,22)17(2)3;3-2(4,5)1(6)7/h4-12H2,1-3H3,(H,16,20);(H,6,7)
InChIKeyGJDVREJTKRBWHF-UHFFFAOYSA-N
XLogP0.35
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 13-ethyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 13-ethyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-sulfonamide;2,2,2-trifluoroacetic acid (CID 155840127) is 13-ethyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 13-ethyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 13-ethyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-sulfonamide;2,2,2-trifluoroacetic acid is CCN1CC2(CCN(S(=O)(=O)N(C)C)CC2)C2(CCNC2=O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 13-ethyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is GJDVREJTKRBWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O3S.C2HF3O2/c1-4-18-11-14(15(12-18)5-8-16-13(15)20)6-9-19(10-7-14)23(21,22)17(2)3;3-2(4,5)1(6)7/h4-12H2,1-3H3,(H,16,20);(H,6,7).
What are the key properties of 13-ethyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-sulfonamide;2,2,2-trifluoroacetic acid?
13-ethyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 458.50 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).