2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-(diethylamino)propyl]acetamide

C18H30ClN3O3S2 — CID 53118947

IUPAC2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-(diethylamino)propyl]acetamide
SMILESCCN(CC)CCCNC(=O)CC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C18H30ClN3O3S2/c1-3-21(4-2)11-5-10-20-17(23)14-15-8-12-22(13-9-15)27(24,25)18-7-6-16(19)26-18/h6-7,15H,3-5,8-14H2,1-2H3,(H,20,23)
InChIKeyIEMBVVRRECVAHJ-UHFFFAOYSA-N
MW436.04 g/mol
LogP3.04
Rot. Bonds10

About 2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-(diethylamino)propyl]acetamide

2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-(diethylamino)propyl]acetamide (PubChem CID 53118947) has the molecular formula C18H30ClN3O3S2 and a molecular weight of 436.04 g/mol. Its IUPAC name is 2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-(diethylamino)propyl]acetamide.

Molecular Properties

Compound Name2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-(diethylamino)propyl]acetamide
PubChem CID53118947
Molecular FormulaC18H30ClN3O3S2
Molecular Weight436.04 g/mol
Exact Mass435.14
IUPAC Name2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-(diethylamino)propyl]acetamide
SMILESCCN(CC)CCCNC(=O)CC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C18H30ClN3O3S2/c1-3-21(4-2)11-5-10-20-17(23)14-15-8-12-22(13-9-15)27(24,25)18-7-6-16(19)26-18/h6-7,15H,3-5,8-14H2,1-2H3,(H,20,23)
InChIKeyIEMBVVRRECVAHJ-UHFFFAOYSA-N
XLogP3.04
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.04
LogP ≤ 53.04
H-Bond Donors ≤ 51
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 2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-(diethylamino)propyl]acetamide?
The IUPAC name of 2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-(diethylamino)propyl]acetamide (CID 53118947) is 2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-(diethylamino)propyl]acetamide.
What is the SMILES notation for 2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-(diethylamino)propyl]acetamide?
The canonical SMILES for 2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-(diethylamino)propyl]acetamide is CCN(CC)CCCNC(=O)CC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of 2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-(diethylamino)propyl]acetamide?
The InChIKey is IEMBVVRRECVAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClN3O3S2/c1-3-21(4-2)11-5-10-20-17(23)14-15-8-12-22(13-9-15)27(24,25)18-7-6-16(19)26-18/h6-7,15H,3-5,8-14H2,1-2H3,(H,20,23).
What are the key properties of 2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-(diethylamino)propyl]acetamide?
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-(diethylamino)propyl]acetamide has a molecular weight of 436.04 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[3-(diethylamino)propyl]acetamide is sourced from PubChem (CID 53118947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).