8-(3-methylphenyl)sulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C22H32F3N3O5S — CID 155836530

IUPAC8-(3-methylphenyl)sulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCc1cccc(S(=O)(=O)N2CCC3(CC2)CC(N2CCN(C)CC2)CO3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N3O3S.C2HF3O2/c1-17-4-3-5-19(14-17)27(24,25)23-8-6-20(7-9-23)15-18(16-26-20)22-12-10-21(2)11-13-22;3-2(4,5)1(6)7/h3-5,14,18H,6-13,15-16H2,1-2H3;(H,6,7)
InChIKeyKSCLWQXSVMDNHO-UHFFFAOYSA-N
MW507.58 g/mol
LogP2.19
Rot. Bonds3

About 8-(3-methylphenyl)sulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-(3-methylphenyl)sulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155836530) has the molecular formula C22H32F3N3O5S and a molecular weight of 507.58 g/mol. Its IUPAC name is 8-(3-methylphenyl)sulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(3-methylphenyl)sulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155836530
Molecular FormulaC22H32F3N3O5S
Molecular Weight507.58 g/mol
Exact Mass507.20
IUPAC Name8-(3-methylphenyl)sulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCc1cccc(S(=O)(=O)N2CCC3(CC2)CC(N2CCN(C)CC2)CO3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N3O3S.C2HF3O2/c1-17-4-3-5-19(14-17)27(24,25)23-8-6-20(7-9-23)15-18(16-26-20)22-12-10-21(2)11-13-22;3-2(4,5)1(6)7/h3-5,14,18H,6-13,15-16H2,1-2H3;(H,6,7)
InChIKeyKSCLWQXSVMDNHO-UHFFFAOYSA-N
XLogP2.19
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-8-(3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118740866
4-(1-{[3-(Trifluoromethyl)phenyl]sulfonyl}-3-piperidinyl)morpholine
CID 45188754
8-(4-fluorophenyl)sulfonyl-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118744793
1-[(3S,3aR,7aR)-5-(3-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 127021804
1-[4-[3-(Dimethylamino)propyl]piperazin-1-yl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]ethanone
CID 24944900
Ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]acetate
CID 59614787
(3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 126505850
3-[(3-Fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 150385289
3-[(4-Fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 154514432
8-[1-(Benzenesulfonyl)piperidin-4-yl]-4-butyl-3-(cyclohexylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 158574656
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

Frequently Asked Questions

What is the IUPAC name of 8-(3-methylphenyl)sulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(3-methylphenyl)sulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155836530) is 8-(3-methylphenyl)sulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(3-methylphenyl)sulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(3-methylphenyl)sulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Cc1cccc(S(=O)(=O)N2CCC3(CC2)CC(N2CCN(C)CC2)CO3)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(3-methylphenyl)sulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is KSCLWQXSVMDNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S.C2HF3O2/c1-17-4-3-5-19(14-17)27(24,25)23-8-6-20(7-9-23)15-18(16-26-20)22-12-10-21(2)11-13-22;3-2(4,5)1(6)7/h3-5,14,18H,6-13,15-16H2,1-2H3;(H,6,7).
What are the key properties of 8-(3-methylphenyl)sulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-(3-methylphenyl)sulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 507.58 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methylphenyl)sulfonyl-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).