N-[[(2R,5R)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid

C17H27F3N4O6S — CID 155845131

IUPACN-[[(2R,5R)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCOC[C@@]2(CC[C@H](CNS(C)(=O)=O)O2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4O4S.C2HF3O2/c1-18-6-5-16-14(18)10-19-7-8-22-12-15(11-19)4-3-13(23-15)9-17-24(2,20)21;3-2(4,5)1(6)7/h5-6,13,17H,3-4,7-12H2,1-2H3;(H,6,7)/t13-,15-;/m1./s1
InChIKeyGADFBKQATDAZMA-SWYZXDRTSA-N
MW472.49 g/mol
LogP0.35
Rot. Bonds5

About N-[[(2R,5R)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[[(2R,5R)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155845131) has the molecular formula C17H27F3N4O6S and a molecular weight of 472.49 g/mol. Its IUPAC name is N-[[(2R,5R)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(2R,5R)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155845131
Molecular FormulaC17H27F3N4O6S
Molecular Weight472.49 g/mol
Exact Mass472.16
IUPAC NameN-[[(2R,5R)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCOC[C@@]2(CC[C@H](CNS(C)(=O)=O)O2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4O4S.C2HF3O2/c1-18-6-5-16-14(18)10-19-7-8-22-12-15(11-19)4-3-13(23-15)9-17-24(2,20)21;3-2(4,5)1(6)7/h5-6,13,17H,3-4,7-12H2,1-2H3;(H,6,7)/t13-,15-;/m1./s1
InChIKeyGADFBKQATDAZMA-SWYZXDRTSA-N
XLogP0.35
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[(2R,5R)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,5R)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(2R,5R)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155845131) is N-[[(2R,5R)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(2R,5R)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(2R,5R)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1CCOC[C@@]2(CC[C@H](CNS(C)(=O)=O)O2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(2R,5R)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is GADFBKQATDAZMA-SWYZXDRTSA-N. The full InChI is InChI=1S/C15H26N4O4S.C2HF3O2/c1-18-6-5-16-14(18)10-19-7-8-22-12-15(11-19)4-3-13(23-15)9-17-24(2,20)21;3-2(4,5)1(6)7/h5-6,13,17H,3-4,7-12H2,1-2H3;(H,6,7)/t13-,15-;/m1./s1.
What are the key properties of N-[[(2R,5R)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[[(2R,5R)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 472.49 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,5R)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).