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

C24H36F3N3O5S — CID 155834143

IUPAC3-(4-methylpiperazin-1-yl)-8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC3(CC2)CC(N2CCN(C)CC2)CO3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H35N3O3S.C2HF3O2/c1-18(2)19-4-6-21(7-5-19)29(26,27)25-10-8-22(9-11-25)16-20(17-28-22)24-14-12-23(3)13-15-24;3-2(4,5)1(6)7/h4-7,18,20H,8-17H2,1-3H3;(H,6,7)
InChIKeyCAMXWNNZHUCCTD-UHFFFAOYSA-N
MW535.63 g/mol
LogP3.00
Rot. Bonds4

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

3-(4-methylpiperazin-1-yl)-8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155834143) has the molecular formula C24H36F3N3O5S and a molecular weight of 535.63 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155834143
Molecular FormulaC24H36F3N3O5S
Molecular Weight535.63 g/mol
Exact Mass535.23
IUPAC Name3-(4-methylpiperazin-1-yl)-8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC3(CC2)CC(N2CCN(C)CC2)CO3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H35N3O3S.C2HF3O2/c1-18(2)19-4-6-21(7-5-19)29(26,27)25-10-8-22(9-11-25)16-20(17-28-22)24-14-12-23(3)13-15-24;3-2(4,5)1(6)7/h4-7,18,20H,8-17H2,1-3H3;(H,6,7)
InChIKeyCAMXWNNZHUCCTD-UHFFFAOYSA-N
XLogP3.00
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.63
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155834143) is 3-(4-methylpiperazin-1-yl)-8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CC(C)c1ccc(S(=O)(=O)N2CCC3(CC2)CC(N2CCN(C)CC2)CO3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is CAMXWNNZHUCCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3S.C2HF3O2/c1-18(2)19-4-6-21(7-5-19)29(26,27)25-10-8-22(9-11-25)16-20(17-28-22)24-14-12-23(3)13-15-24;3-2(4,5)1(6)7/h4-7,18,20H,8-17H2,1-3H3;(H,6,7).
What are the key properties of 3-(4-methylpiperazin-1-yl)-8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-(4-methylpiperazin-1-yl)-8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 535.63 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).