[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone

C20H23FN2O3S2 — CID 26204747

IUPAC[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone
SMILESC[C@H]1CCc2c(C(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)csc2C1
InChIInChI=1S/C20H23FN2O3S2/c1-14-6-7-15-16(13-27-18(15)12-14)20(24)22-8-10-23(11-9-22)28(25,26)19-5-3-2-4-17(19)21/h2-5,13-14H,6-12H2,1H3/t14-/m0/s1
InChIKeyUITSLODQDBVQKG-AWEZNQCLSA-N
MW422.55 g/mol
LogP3.16
Rot. Bonds3

About [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone

[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone (PubChem CID 26204747) has the molecular formula C20H23FN2O3S2 and a molecular weight of 422.55 g/mol. Its IUPAC name is [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone.

Molecular Properties

Compound Name[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone
PubChem CID26204747
Molecular FormulaC20H23FN2O3S2
Molecular Weight422.55 g/mol
Exact Mass422.11
IUPAC Name[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone
SMILESC[C@H]1CCc2c(C(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)csc2C1
InChIInChI=1S/C20H23FN2O3S2/c1-14-6-7-15-16(13-27-18(15)12-14)20(24)22-8-10-23(11-9-22)28(25,26)19-5-3-2-4-17(19)21/h2-5,13-14H,6-12H2,1H3/t14-/m0/s1
InChIKeyUITSLODQDBVQKG-AWEZNQCLSA-N
XLogP3.16
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone
CID 26204746
(4-ethylpiperazin-1-yl)-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 25236090
ethyl 4-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazine-1-carboxylate
CID 78795941
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 4807256
6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 4746853
[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42022974
[4-(cyclopropylmethylamino)piperidin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone;hydrochloride
CID 119624612
N-[2-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]benzamide
CID 32647585
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 27163251
(2-fluorophenyl)-[4-[(7S)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 93118111
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 112765127
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 9086285

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone?
The IUPAC name of [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone (CID 26204747) is [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone.
What is the SMILES notation for [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone?
The canonical SMILES for [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone is C[C@H]1CCc2c(C(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)csc2C1.
What is the InChIKey of [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone?
The InChIKey is UITSLODQDBVQKG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23FN2O3S2/c1-14-6-7-15-16(13-27-18(15)12-14)20(24)22-8-10-23(11-9-22)28(25,26)19-5-3-2-4-17(19)21/h2-5,13-14H,6-12H2,1H3/t14-/m0/s1.
What are the key properties of [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone?
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone has a molecular weight of 422.55 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 26204747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).