N-[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C22H31F3N2O5S — CID 118742512

IUPACN-[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NC1CCC12CCN(CC1CCOCC1)CC2)c1ccccc1
InChIInChI=1S/C20H30N2O3S.C2HF3O2/c23-26(24,18-4-2-1-3-5-18)21-19-6-9-20(19)10-12-22(13-11-20)16-17-7-14-25-15-8-17;3-2(4,5)1(6)7/h1-5,17,19,21H,6-16H2;(H,6,7)
InChIKeyGCPWHTWQUORGHE-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.27
Rot. Bonds5

About N-[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid

N-[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 118742512) has the molecular formula C22H31F3N2O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is N-[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID118742512
Molecular FormulaC22H31F3N2O5S
Molecular Weight492.56 g/mol
Exact Mass492.19
IUPAC NameN-[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NC1CCC12CCN(CC1CCOCC1)CC2)c1ccccc1
InChIInChI=1S/C20H30N2O3S.C2HF3O2/c23-26(24,18-4-2-1-3-5-18)21-19-6-9-20(19)10-12-22(13-11-20)16-17-7-14-25-15-8-17;3-2(4,5)1(6)7/h1-5,17,19,21H,6-16H2;(H,6,7)
InChIKeyGCPWHTWQUORGHE-UHFFFAOYSA-N
XLogP3.27
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide
CID 118742513
N-[7-(cyclopropylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 118742496
N-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 162333590
N-(1-oxa-8-azaspiro[4.5]decan-3-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 166758428
N-[(3S)-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 169738326
3,4-difluoro-N-((1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl)methyl)benzenesulfonamide
CID 121109582
2,5-difluoro-N-((1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl)methyl)benzenesulfonamide
CID 121109584
2,4-difluoro-N-((1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl)methyl)benzenesulfonamide
CID 121109585
2-(3-Fluorophenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155826349
2-(4-Methylphenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155832429
N-[4-(2-methylpropyl)-1-oxa-4-azaspiro[5.5]undecan-11-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 155842785
N-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 155864959

Frequently Asked Questions

What is the IUPAC name of N-[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 118742512) is N-[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(NC1CCC12CCN(CC1CCOCC1)CC2)c1ccccc1.
What is the InChIKey of N-[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is GCPWHTWQUORGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3S.C2HF3O2/c23-26(24,18-4-2-1-3-5-18)21-19-6-9-20(19)10-12-22(13-11-20)16-17-7-14-25-15-8-17;3-2(4,5)1(6)7/h1-5,17,19,21H,6-16H2;(H,6,7).
What are the key properties of N-[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 492.56 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-[7-(oxan-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).