5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-1-(3,3,3-trifluoropropyl)spiro[2H-indol-1-ium-3,4'-piperidine]

C23H28Cl2F3N2O2S2+ — CID 69179937

IUPAC5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-1-(3,3,3-trifluoropropyl)spiro[2H-indol-1-ium-3,4'-piperidine]
SMILESCC(C)(C)c1ccc2c(c1)C1(CCNCC1)C[N+]2(CCC(F)(F)F)S(=O)(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C23H28Cl2F3N2O2S2/c1-21(2,3)15-4-5-17-16(12-15)22(6-9-29-10-7-22)14-30(17,11-8-23(26,27)28)34(31,32)18-13-19(24)33-20(18)25/h4-5,12-13,29H,6-11,14H2,1-3H3/q+1
InChIKeyINCFXXWKURBEKF-UHFFFAOYSA-N
MW556.52 g/mol
LogP6.64
Rot. Bonds4

About 5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-1-(3,3,3-trifluoropropyl)spiro[2H-indol-1-ium-3,4'-piperidine]

5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-1-(3,3,3-trifluoropropyl)spiro[2H-indol-1-ium-3,4'-piperidine] (PubChem CID 69179937) has the molecular formula C23H28Cl2F3N2O2S2+ and a molecular weight of 556.52 g/mol. Its IUPAC name is 5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-1-(3,3,3-trifluoropropyl)spiro[2H-indol-1-ium-3,4'-piperidine].

Molecular Properties

Compound Name5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-1-(3,3,3-trifluoropropyl)spiro[2H-indol-1-ium-3,4'-piperidine]
PubChem CID69179937
Molecular FormulaC23H28Cl2F3N2O2S2+
Molecular Weight556.52 g/mol
Exact Mass555.09
IUPAC Name5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-1-(3,3,3-trifluoropropyl)spiro[2H-indol-1-ium-3,4'-piperidine]
SMILESCC(C)(C)c1ccc2c(c1)C1(CCNCC1)C[N+]2(CCC(F)(F)F)S(=O)(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C23H28Cl2F3N2O2S2/c1-21(2,3)15-4-5-17-16(12-15)22(6-9-29-10-7-22)14-30(17,11-8-23(26,27)28)34(31,32)18-13-19(24)33-20(18)25/h4-5,12-13,29H,6-11,14H2,1-3H3/q+1
InChIKeyINCFXXWKURBEKF-UHFFFAOYSA-N
XLogP6.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.52
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-1-(3,3,3-trifluoropropyl)spiro[2H-indol-1-ium-3,4'-piperidine]?
The IUPAC name of 5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-1-(3,3,3-trifluoropropyl)spiro[2H-indol-1-ium-3,4'-piperidine] (CID 69179937) is 5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-1-(3,3,3-trifluoropropyl)spiro[2H-indol-1-ium-3,4'-piperidine].
What is the SMILES notation for 5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-1-(3,3,3-trifluoropropyl)spiro[2H-indol-1-ium-3,4'-piperidine]?
The canonical SMILES for 5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-1-(3,3,3-trifluoropropyl)spiro[2H-indol-1-ium-3,4'-piperidine] is CC(C)(C)c1ccc2c(c1)C1(CCNCC1)C[N+]2(CCC(F)(F)F)S(=O)(=O)c1cc(Cl)sc1Cl.
What is the InChIKey of 5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-1-(3,3,3-trifluoropropyl)spiro[2H-indol-1-ium-3,4'-piperidine]?
The InChIKey is INCFXXWKURBEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2F3N2O2S2/c1-21(2,3)15-4-5-17-16(12-15)22(6-9-29-10-7-22)14-30(17,11-8-23(26,27)28)34(31,32)18-13-19(24)33-20(18)25/h4-5,12-13,29H,6-11,14H2,1-3H3/q+1.
What are the key properties of 5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-1-(3,3,3-trifluoropropyl)spiro[2H-indol-1-ium-3,4'-piperidine]?
5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-1-(3,3,3-trifluoropropyl)spiro[2H-indol-1-ium-3,4'-piperidine] has a molecular weight of 556.52 g/mol, XLogP of 6.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-1-(3,3,3-trifluoropropyl)spiro[2H-indol-1-ium-3,4'-piperidine] is sourced from PubChem (CID 69179937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).