N-[4-(2-methylpropyl)-1-oxa-4-azaspiro[5.5]undecan-11-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C21H31F3N2O5S — CID 155842785

IUPACN-[4-(2-methylpropyl)-1-oxa-4-azaspiro[5.5]undecan-11-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CCOC2(CCCCC2NS(=O)(=O)c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2O3S.C2HF3O2/c1-16(2)14-21-12-13-24-19(15-21)11-7-6-10-18(19)20-25(22,23)17-8-4-3-5-9-17;3-2(4,5)1(6)7/h3-5,8-9,16,18,20H,6-7,10-15H2,1-2H3;(H,6,7)
InChIKeyLULMTQFLLORDTR-UHFFFAOYSA-N
MW480.55 g/mol
LogP3.27
Rot. Bonds5

About N-[4-(2-methylpropyl)-1-oxa-4-azaspiro[5.5]undecan-11-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid

N-[4-(2-methylpropyl)-1-oxa-4-azaspiro[5.5]undecan-11-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155842785) has the molecular formula C21H31F3N2O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is N-[4-(2-methylpropyl)-1-oxa-4-azaspiro[5.5]undecan-11-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(2-methylpropyl)-1-oxa-4-azaspiro[5.5]undecan-11-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155842785
Molecular FormulaC21H31F3N2O5S
Molecular Weight480.55 g/mol
Exact Mass480.19
IUPAC NameN-[4-(2-methylpropyl)-1-oxa-4-azaspiro[5.5]undecan-11-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CCOC2(CCCCC2NS(=O)(=O)c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2O3S.C2HF3O2/c1-16(2)14-21-12-13-24-19(15-21)11-7-6-10-18(19)20-25(22,23)17-8-4-3-5-9-17;3-2(4,5)1(6)7/h3-5,8-9,16,18,20H,6-7,10-15H2,1-2H3;(H,6,7)
InChIKeyLULMTQFLLORDTR-UHFFFAOYSA-N
XLogP3.27
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylpropyl)-1-oxa-4-azaspiro[5.5]undecan-11-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(2-methylpropyl)-1-oxa-4-azaspiro[5.5]undecan-11-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 155842785) is N-[4-(2-methylpropyl)-1-oxa-4-azaspiro[5.5]undecan-11-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(2-methylpropyl)-1-oxa-4-azaspiro[5.5]undecan-11-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(2-methylpropyl)-1-oxa-4-azaspiro[5.5]undecan-11-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid is CC(C)CN1CCOC2(CCCCC2NS(=O)(=O)c2ccccc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(2-methylpropyl)-1-oxa-4-azaspiro[5.5]undecan-11-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is LULMTQFLLORDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3S.C2HF3O2/c1-16(2)14-21-12-13-24-19(15-21)11-7-6-10-18(19)20-25(22,23)17-8-4-3-5-9-17;3-2(4,5)1(6)7/h3-5,8-9,16,18,20H,6-7,10-15H2,1-2H3;(H,6,7).
What are the key properties of N-[4-(2-methylpropyl)-1-oxa-4-azaspiro[5.5]undecan-11-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-[4-(2-methylpropyl)-1-oxa-4-azaspiro[5.5]undecan-11-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 480.55 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylpropyl)-1-oxa-4-azaspiro[5.5]undecan-11-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).