4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(piperidin-4-ylmethyl)piperazin-2-one

C18H22ClN3O3S2 — CID 67014811

IUPAC4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(piperidin-4-ylmethyl)piperazin-2-one
SMILESO=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1CC1CCNCC1
InChIInChI=1S/C18H22ClN3O3S2/c19-15-2-1-14-9-18(26-16(14)10-15)27(24,25)22-8-7-21(17(23)12-22)11-13-3-5-20-6-4-13/h1-2,9-10,13,20H,3-8,11-12H2
InChIKeyFRKRBNXDBRYDOR-UHFFFAOYSA-N
MW427.98 g/mol
LogP2.39
Rot. Bonds4

About 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(piperidin-4-ylmethyl)piperazin-2-one

4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(piperidin-4-ylmethyl)piperazin-2-one (PubChem CID 67014811) has the molecular formula C18H22ClN3O3S2 and a molecular weight of 427.98 g/mol. Its IUPAC name is 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(piperidin-4-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(piperidin-4-ylmethyl)piperazin-2-one
PubChem CID67014811
Molecular FormulaC18H22ClN3O3S2
Molecular Weight427.98 g/mol
Exact Mass427.08
IUPAC Name4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(piperidin-4-ylmethyl)piperazin-2-one
SMILESO=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1CC1CCNCC1
InChIInChI=1S/C18H22ClN3O3S2/c19-15-2-1-14-9-18(26-16(14)10-15)27(24,25)22-8-7-21(17(23)12-22)11-13-3-5-20-6-4-13/h1-2,9-10,13,20H,3-8,11-12H2
InChIKeyFRKRBNXDBRYDOR-UHFFFAOYSA-N
XLogP2.39
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(piperidin-4-ylmethyl)piperazin-2-one?
The IUPAC name of 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(piperidin-4-ylmethyl)piperazin-2-one (CID 67014811) is 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(piperidin-4-ylmethyl)piperazin-2-one.
What is the SMILES notation for 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(piperidin-4-ylmethyl)piperazin-2-one?
The canonical SMILES for 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(piperidin-4-ylmethyl)piperazin-2-one is O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1CC1CCNCC1.
What is the InChIKey of 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(piperidin-4-ylmethyl)piperazin-2-one?
The InChIKey is FRKRBNXDBRYDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3S2/c19-15-2-1-14-9-18(26-16(14)10-15)27(24,25)22-8-7-21(17(23)12-22)11-13-3-5-20-6-4-13/h1-2,9-10,13,20H,3-8,11-12H2.
What are the key properties of 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(piperidin-4-ylmethyl)piperazin-2-one?
4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(piperidin-4-ylmethyl)piperazin-2-one has a molecular weight of 427.98 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(piperidin-4-ylmethyl)piperazin-2-one is sourced from PubChem (CID 67014811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).