9-(3-methoxyphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C20H27F3N2O5S — CID 155858080

IUPAC9-(3-methoxyphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESC=CCN1CCCC12CCCN(S(=O)(=O)c1cccc(OC)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O3S.C2HF3O2/c1-3-11-19-12-5-9-18(19)10-6-13-20(15-18)24(21,22)17-8-4-7-16(14-17)23-2;3-2(4,5)1(6)7/h3-4,7-8,14H,1,5-6,9-13,15H2,2H3;(H,6,7)
InChIKeyBSVJLOSNHOVVQK-UHFFFAOYSA-N
MW464.51 g/mol
LogP3.13
Rot. Bonds5

About 9-(3-methoxyphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

9-(3-methoxyphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155858080) has the molecular formula C20H27F3N2O5S and a molecular weight of 464.51 g/mol. Its IUPAC name is 9-(3-methoxyphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(3-methoxyphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155858080
Molecular FormulaC20H27F3N2O5S
Molecular Weight464.51 g/mol
Exact Mass464.16
IUPAC Name9-(3-methoxyphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESC=CCN1CCCC12CCCN(S(=O)(=O)c1cccc(OC)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O3S.C2HF3O2/c1-3-11-19-12-5-9-18(19)10-6-13-20(15-18)24(21,22)17-8-4-7-16(14-17)23-2;3-2(4,5)1(6)7/h3-4,7-8,14H,1,5-6,9-13,15H2,2H3;(H,6,7)
InChIKeyBSVJLOSNHOVVQK-UHFFFAOYSA-N
XLogP3.13
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5R)-9-(3-fluoro-4-methylphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane
CID 97481900
9-(4-fluorophenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane
CID 131644737
N-(3-methoxyphenyl)-1-prop-2-enyl-1,9-diazaspiro[4.5]decane-9-carboxamide
CID 131661531
7-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-1,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 118742676
1-(3-methoxyphenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid
CID 81258397
1-(3-methoxyphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid
CID 81264716
1-[4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-prop-2-enylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062136
1-[4-(3-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797804
(6-methyl-3-pyridinyl)-(1-prop-2-enyl-1,8-diazaspiro[4.5]decan-8-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155823731
7-(benzenesulfonyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,7-diazaspiro[4.4]nonane
CID 134074739
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124963710
N-[[(3S)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211982

Frequently Asked Questions

What is the IUPAC name of 9-(3-methoxyphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(3-methoxyphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155858080) is 9-(3-methoxyphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(3-methoxyphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(3-methoxyphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is C=CCN1CCCC12CCCN(S(=O)(=O)c1cccc(OC)c1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(3-methoxyphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is BSVJLOSNHOVVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S.C2HF3O2/c1-3-11-19-12-5-9-18(19)10-6-13-20(15-18)24(21,22)17-8-4-7-16(14-17)23-2;3-2(4,5)1(6)7/h3-4,7-8,14H,1,5-6,9-13,15H2,2H3;(H,6,7).
What are the key properties of 9-(3-methoxyphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
9-(3-methoxyphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 464.51 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methoxyphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155858080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).