1-[4-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone

C18H24ClN3O4S — CID 24982835

IUPAC1-[4-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC1
InChIInChI=1S/C18H24ClN3O4S/c1-14(23)20-9-11-21(12-10-20)18(24)16-13-15(5-6-17(16)19)27(25,26)22-7-3-2-4-8-22/h5-6,13H,2-4,7-12H2,1H3
InChIKeyBRMOEMOTAJKVKI-UHFFFAOYSA-N
MW413.93 g/mol
LogP1.82
Rot. Bonds3

About 1-[4-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone

1-[4-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone (PubChem CID 24982835) has the molecular formula C18H24ClN3O4S and a molecular weight of 413.93 g/mol. Its IUPAC name is 1-[4-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone
PubChem CID24982835
Molecular FormulaC18H24ClN3O4S
Molecular Weight413.93 g/mol
Exact Mass413.12
IUPAC Name1-[4-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC1
InChIInChI=1S/C18H24ClN3O4S/c1-14(23)20-9-11-21(12-10-20)18(24)16-13-15(5-6-17(16)19)27(25,26)22-7-3-2-4-8-22/h5-6,13H,2-4,7-12H2,1H3
InChIKeyBRMOEMOTAJKVKI-UHFFFAOYSA-N
XLogP1.82
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone (CID 24982835) is 1-[4-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC1.
What is the InChIKey of 1-[4-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone?
The InChIKey is BRMOEMOTAJKVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O4S/c1-14(23)20-9-11-21(12-10-20)18(24)16-13-15(5-6-17(16)19)27(25,26)22-7-3-2-4-8-22/h5-6,13H,2-4,7-12H2,1H3.
What are the key properties of 1-[4-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone?
1-[4-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone has a molecular weight of 413.93 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 24982835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).