1-[3-(3,4-dichlorophenyl)-1-[2-(3-propan-2-yloxyphenyl)acetyl]piperidin-3-yl]ethyl benzenesulfonate

C30H33Cl2NO5S — CID 19705339

IUPAC1-[3-(3,4-dichlorophenyl)-1-[2-(3-propan-2-yloxyphenyl)acetyl]piperidin-3-yl]ethyl benzenesulfonate
SMILESCC(C)Oc1cccc(CC(=O)N2CCCC(c3ccc(Cl)c(Cl)c3)(C(C)OS(=O)(=O)c3ccccc3)C2)c1
InChIInChI=1S/C30H33Cl2NO5S/c1-21(2)37-25-10-7-9-23(17-25)18-29(34)33-16-8-15-30(20-33,24-13-14-27(31)28(32)19-24)22(3)38-39(35,36)26-11-5-4-6-12-26/h4-7,9-14,17,19,21-22H,8,15-16,18,20H2,1-3H3
InChIKeyCBEQPFNVKGEKHJ-UHFFFAOYSA-N
MW590.57 g/mol
LogP6.68
Rot. Bonds9

About 1-[3-(3,4-dichlorophenyl)-1-[2-(3-propan-2-yloxyphenyl)acetyl]piperidin-3-yl]ethyl benzenesulfonate

1-[3-(3,4-dichlorophenyl)-1-[2-(3-propan-2-yloxyphenyl)acetyl]piperidin-3-yl]ethyl benzenesulfonate (PubChem CID 19705339) has the molecular formula C30H33Cl2NO5S and a molecular weight of 590.57 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)-1-[2-(3-propan-2-yloxyphenyl)acetyl]piperidin-3-yl]ethyl benzenesulfonate.

Molecular Properties

Compound Name1-[3-(3,4-dichlorophenyl)-1-[2-(3-propan-2-yloxyphenyl)acetyl]piperidin-3-yl]ethyl benzenesulfonate
PubChem CID19705339
Molecular FormulaC30H33Cl2NO5S
Molecular Weight590.57 g/mol
Exact Mass589.15
IUPAC Name1-[3-(3,4-dichlorophenyl)-1-[2-(3-propan-2-yloxyphenyl)acetyl]piperidin-3-yl]ethyl benzenesulfonate
SMILESCC(C)Oc1cccc(CC(=O)N2CCCC(c3ccc(Cl)c(Cl)c3)(C(C)OS(=O)(=O)c3ccccc3)C2)c1
InChIInChI=1S/C30H33Cl2NO5S/c1-21(2)37-25-10-7-9-23(17-25)18-29(34)33-16-8-15-30(20-33,24-13-14-27(31)28(32)19-24)22(3)38-39(35,36)26-11-5-4-6-12-26/h4-7,9-14,17,19,21-22H,8,15-16,18,20H2,1-3H3
InChIKeyCBEQPFNVKGEKHJ-UHFFFAOYSA-N
XLogP6.68
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.57
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenyl)-1-[2-(3-propan-2-yloxyphenyl)acetyl]piperidin-3-yl]ethyl benzenesulfonate?
The IUPAC name of 1-[3-(3,4-dichlorophenyl)-1-[2-(3-propan-2-yloxyphenyl)acetyl]piperidin-3-yl]ethyl benzenesulfonate (CID 19705339) is 1-[3-(3,4-dichlorophenyl)-1-[2-(3-propan-2-yloxyphenyl)acetyl]piperidin-3-yl]ethyl benzenesulfonate.
What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)-1-[2-(3-propan-2-yloxyphenyl)acetyl]piperidin-3-yl]ethyl benzenesulfonate?
The canonical SMILES for 1-[3-(3,4-dichlorophenyl)-1-[2-(3-propan-2-yloxyphenyl)acetyl]piperidin-3-yl]ethyl benzenesulfonate is CC(C)Oc1cccc(CC(=O)N2CCCC(c3ccc(Cl)c(Cl)c3)(C(C)OS(=O)(=O)c3ccccc3)C2)c1.
What is the InChIKey of 1-[3-(3,4-dichlorophenyl)-1-[2-(3-propan-2-yloxyphenyl)acetyl]piperidin-3-yl]ethyl benzenesulfonate?
The InChIKey is CBEQPFNVKGEKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2NO5S/c1-21(2)37-25-10-7-9-23(17-25)18-29(34)33-16-8-15-30(20-33,24-13-14-27(31)28(32)19-24)22(3)38-39(35,36)26-11-5-4-6-12-26/h4-7,9-14,17,19,21-22H,8,15-16,18,20H2,1-3H3.
What are the key properties of 1-[3-(3,4-dichlorophenyl)-1-[2-(3-propan-2-yloxyphenyl)acetyl]piperidin-3-yl]ethyl benzenesulfonate?
1-[3-(3,4-dichlorophenyl)-1-[2-(3-propan-2-yloxyphenyl)acetyl]piperidin-3-yl]ethyl benzenesulfonate has a molecular weight of 590.57 g/mol, XLogP of 6.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dichlorophenyl)-1-[2-(3-propan-2-yloxyphenyl)acetyl]piperidin-3-yl]ethyl benzenesulfonate is sourced from PubChem (CID 19705339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).