N,N-dimethyl-9-(2-methylphenyl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;2,2,2-trifluoroacetic acid

C20H29F3N2O5S — CID 155828224

IUPACN,N-dimethyl-9-(2-methylphenyl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1S(=O)(=O)N1CCC2(CC1)CC(N(C)C)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O3S.C2HF3O2/c1-15-6-4-5-7-17(15)24(21,22)20-11-9-18(10-12-20)14-16(19(2)3)8-13-23-18;3-2(4,5)1(6)7/h4-7,16H,8-14H2,1-3H3;(H,6,7)
InChIKeyXCAWKALJJDCDOS-UHFFFAOYSA-N
MW466.52 g/mol
LogP2.89
Rot. Bonds3

About N,N-dimethyl-9-(2-methylphenyl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;2,2,2-trifluoroacetic acid

N,N-dimethyl-9-(2-methylphenyl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 155828224) has the molecular formula C20H29F3N2O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is N,N-dimethyl-9-(2-methylphenyl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-9-(2-methylphenyl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;2,2,2-trifluoroacetic acid
PubChem CID155828224
Molecular FormulaC20H29F3N2O5S
Molecular Weight466.52 g/mol
Exact Mass466.17
IUPAC NameN,N-dimethyl-9-(2-methylphenyl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1S(=O)(=O)N1CCC2(CC1)CC(N(C)C)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O3S.C2HF3O2/c1-15-6-4-5-7-17(15)24(21,22)20-11-9-18(10-12-20)14-16(19(2)3)8-13-23-18;3-2(4,5)1(6)7/h4-7,16H,8-14H2,1-3H3;(H,6,7)
InChIKeyXCAWKALJJDCDOS-UHFFFAOYSA-N
XLogP2.89
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-9-(2-methylphenyl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-9-(2-methylphenyl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;2,2,2-trifluoroacetic acid (CID 155828224) is N,N-dimethyl-9-(2-methylphenyl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-9-(2-methylphenyl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-9-(2-methylphenyl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;2,2,2-trifluoroacetic acid is Cc1ccccc1S(=O)(=O)N1CCC2(CC1)CC(N(C)C)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-9-(2-methylphenyl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is XCAWKALJJDCDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S.C2HF3O2/c1-15-6-4-5-7-17(15)24(21,22)20-11-9-18(10-12-20)14-16(19(2)3)8-13-23-18;3-2(4,5)1(6)7/h4-7,16H,8-14H2,1-3H3;(H,6,7).
What are the key properties of N,N-dimethyl-9-(2-methylphenyl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;2,2,2-trifluoroacetic acid?
N,N-dimethyl-9-(2-methylphenyl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 466.52 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-9-(2-methylphenyl)sulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).