1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylsulfonylpiperazine

C15H19ClN2O2S2 — CID 55464036

IUPAC1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylsulfonylpiperazine
SMILESCCS(=O)(=O)N1CCN(Cc2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C15H19ClN2O2S2/c1-2-22(19,20)18-9-7-17(8-10-18)11-14-15(16)12-5-3-4-6-13(12)21-14/h3-6H,2,7-11H2,1H3
InChIKeyAZCDZHCEBYUAKO-UHFFFAOYSA-N
MW358.92 g/mol
LogP3.02
Rot. Bonds4

About 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylsulfonylpiperazine

1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylsulfonylpiperazine (PubChem CID 55464036) has the molecular formula C15H19ClN2O2S2 and a molecular weight of 358.92 g/mol. Its IUPAC name is 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylsulfonylpiperazine.

Molecular Properties

Compound Name1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylsulfonylpiperazine
PubChem CID55464036
Molecular FormulaC15H19ClN2O2S2
Molecular Weight358.92 g/mol
Exact Mass358.06
IUPAC Name1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylsulfonylpiperazine
SMILESCCS(=O)(=O)N1CCN(Cc2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C15H19ClN2O2S2/c1-2-22(19,20)18-9-7-17(8-10-18)11-14-15(16)12-5-3-4-6-13(12)21-14/h3-6H,2,7-11H2,1H3
InChIKeyAZCDZHCEBYUAKO-UHFFFAOYSA-N
XLogP3.02
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.92
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-chloro-1-benzothiophen-2-yl)methyl]-N,N-diethylpiperidine-4-carboxamide
CID 86870561
2-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 34713853
4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one
CID 17401649
2-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 34922594
N-[(3aS,5R,6R,7aR)-2-[(3-chloro-1-benzothiophen-2-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172668222
1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine
CID 78828428
N-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl]benzamide
CID 33109099
1-[(3-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903920
1-[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-3-yl]-N-methylmethanamine
CID 61205338
(3S,4R)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 134709169
1,3-benzodioxol-5-yl-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]methanone
CID 37300202
1-[(4-ethylphenyl)methyl]-4-ethylsulfonylpiperazine
CID 770584

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylsulfonylpiperazine?
The IUPAC name of 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylsulfonylpiperazine (CID 55464036) is 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylsulfonylpiperazine.
What is the SMILES notation for 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylsulfonylpiperazine?
The canonical SMILES for 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylsulfonylpiperazine is CCS(=O)(=O)N1CCN(Cc2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylsulfonylpiperazine?
The InChIKey is AZCDZHCEBYUAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2S2/c1-2-22(19,20)18-9-7-17(8-10-18)11-14-15(16)12-5-3-4-6-13(12)21-14/h3-6H,2,7-11H2,1H3.
What are the key properties of 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylsulfonylpiperazine?
1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylsulfonylpiperazine has a molecular weight of 358.92 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylsulfonylpiperazine is sourced from PubChem (CID 55464036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).