[1-(4-chlorophenyl)sulfonylcyclopropyl]-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone

C19H26ClNO5S — CID 91918333

IUPAC[1-(4-chlorophenyl)sulfonylcyclopropyl]-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone
SMILESCCOCCOC1CCN(C(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C19H26ClNO5S/c1-2-25-13-14-26-16-7-11-21(12-8-16)18(22)19(9-10-19)27(23,24)17-5-3-15(20)4-6-17/h3-6,16H,2,7-14H2,1H3
InChIKeyNNBLZKXBWZILGT-UHFFFAOYSA-N
MW415.94 g/mol
LogP2.69
Rot. Bonds8

About [1-(4-chlorophenyl)sulfonylcyclopropyl]-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone

[1-(4-chlorophenyl)sulfonylcyclopropyl]-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone (PubChem CID 91918333) has the molecular formula C19H26ClNO5S and a molecular weight of 415.94 g/mol. Its IUPAC name is [1-(4-chlorophenyl)sulfonylcyclopropyl]-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)sulfonylcyclopropyl]-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone
PubChem CID91918333
Molecular FormulaC19H26ClNO5S
Molecular Weight415.94 g/mol
Exact Mass415.12
IUPAC Name[1-(4-chlorophenyl)sulfonylcyclopropyl]-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone
SMILESCCOCCOC1CCN(C(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C19H26ClNO5S/c1-2-25-13-14-26-16-7-11-21(12-8-16)18(22)19(9-10-19)27(23,24)17-5-3-15(20)4-6-17/h3-6,16H,2,7-14H2,1H3
InChIKeyNNBLZKXBWZILGT-UHFFFAOYSA-N
XLogP2.69
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.94
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)sulfonylcyclopropyl]-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)sulfonylcyclopropyl]-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone (CID 91918333) is [1-(4-chlorophenyl)sulfonylcyclopropyl]-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)sulfonylcyclopropyl]-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)sulfonylcyclopropyl]-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone is CCOCCOC1CCN(C(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of [1-(4-chlorophenyl)sulfonylcyclopropyl]-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone?
The InChIKey is NNBLZKXBWZILGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO5S/c1-2-25-13-14-26-16-7-11-21(12-8-16)18(22)19(9-10-19)27(23,24)17-5-3-15(20)4-6-17/h3-6,16H,2,7-14H2,1H3.
What are the key properties of [1-(4-chlorophenyl)sulfonylcyclopropyl]-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone?
[1-(4-chlorophenyl)sulfonylcyclopropyl]-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone has a molecular weight of 415.94 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)sulfonylcyclopropyl]-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone is sourced from PubChem (CID 91918333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).