4-(3,4-dichlorophenyl)-2-ethyl-1-[[3-(hydroperoxymethyl)-2,3-dihydro-1H-inden-5-yl]sulfonyl]piperazine

C22H26Cl2N2O4S — CID 89204082

IUPAC4-(3,4-dichlorophenyl)-2-ethyl-1-[[3-(hydroperoxymethyl)-2,3-dihydro-1H-inden-5-yl]sulfonyl]piperazine
SMILESCCC1CN(c2ccc(Cl)c(Cl)c2)CCN1S(=O)(=O)c1ccc2c(c1)C(COO)CC2
InChIInChI=1S/C22H26Cl2N2O4S/c1-2-17-13-25(18-6-8-21(23)22(24)11-18)9-10-26(17)31(28,29)19-7-5-15-3-4-16(14-30-27)20(15)12-19/h5-8,11-12,16-17,27H,2-4,9-10,13-14H2,1H3
InChIKeyQDNIEVOJDKYKSR-UHFFFAOYSA-N
MW485.43 g/mol
LogP4.80
Rot. Bonds6

About 4-(3,4-dichlorophenyl)-2-ethyl-1-[[3-(hydroperoxymethyl)-2,3-dihydro-1H-inden-5-yl]sulfonyl]piperazine

4-(3,4-dichlorophenyl)-2-ethyl-1-[[3-(hydroperoxymethyl)-2,3-dihydro-1H-inden-5-yl]sulfonyl]piperazine (PubChem CID 89204082) has the molecular formula C22H26Cl2N2O4S and a molecular weight of 485.43 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-ethyl-1-[[3-(hydroperoxymethyl)-2,3-dihydro-1H-inden-5-yl]sulfonyl]piperazine.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-ethyl-1-[[3-(hydroperoxymethyl)-2,3-dihydro-1H-inden-5-yl]sulfonyl]piperazine
PubChem CID89204082
Molecular FormulaC22H26Cl2N2O4S
Molecular Weight485.43 g/mol
Exact Mass484.10
IUPAC Name4-(3,4-dichlorophenyl)-2-ethyl-1-[[3-(hydroperoxymethyl)-2,3-dihydro-1H-inden-5-yl]sulfonyl]piperazine
SMILESCCC1CN(c2ccc(Cl)c(Cl)c2)CCN1S(=O)(=O)c1ccc2c(c1)C(COO)CC2
InChIInChI=1S/C22H26Cl2N2O4S/c1-2-17-13-25(18-6-8-21(23)22(24)11-18)9-10-26(17)31(28,29)19-7-5-15-3-4-16(14-30-27)20(15)12-19/h5-8,11-12,16-17,27H,2-4,9-10,13-14H2,1H3
InChIKeyQDNIEVOJDKYKSR-UHFFFAOYSA-N
XLogP4.80
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.43
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2-ethyl-1-[[3-(hydroperoxymethyl)-2,3-dihydro-1H-inden-5-yl]sulfonyl]piperazine?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-ethyl-1-[[3-(hydroperoxymethyl)-2,3-dihydro-1H-inden-5-yl]sulfonyl]piperazine (CID 89204082) is 4-(3,4-dichlorophenyl)-2-ethyl-1-[[3-(hydroperoxymethyl)-2,3-dihydro-1H-inden-5-yl]sulfonyl]piperazine.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-ethyl-1-[[3-(hydroperoxymethyl)-2,3-dihydro-1H-inden-5-yl]sulfonyl]piperazine?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-ethyl-1-[[3-(hydroperoxymethyl)-2,3-dihydro-1H-inden-5-yl]sulfonyl]piperazine is CCC1CN(c2ccc(Cl)c(Cl)c2)CCN1S(=O)(=O)c1ccc2c(c1)C(COO)CC2.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-ethyl-1-[[3-(hydroperoxymethyl)-2,3-dihydro-1H-inden-5-yl]sulfonyl]piperazine?
The InChIKey is QDNIEVOJDKYKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O4S/c1-2-17-13-25(18-6-8-21(23)22(24)11-18)9-10-26(17)31(28,29)19-7-5-15-3-4-16(14-30-27)20(15)12-19/h5-8,11-12,16-17,27H,2-4,9-10,13-14H2,1H3.
What are the key properties of 4-(3,4-dichlorophenyl)-2-ethyl-1-[[3-(hydroperoxymethyl)-2,3-dihydro-1H-inden-5-yl]sulfonyl]piperazine?
4-(3,4-dichlorophenyl)-2-ethyl-1-[[3-(hydroperoxymethyl)-2,3-dihydro-1H-inden-5-yl]sulfonyl]piperazine has a molecular weight of 485.43 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-ethyl-1-[[3-(hydroperoxymethyl)-2,3-dihydro-1H-inden-5-yl]sulfonyl]piperazine is sourced from PubChem (CID 89204082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).