3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile

C20H21N3O3S2 — CID 56832463

IUPAC3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCCC4)CC2)c1
InChIInChI=1S/C20H21N3O3S2/c21-14-15-4-3-6-17(12-15)28(25,26)23-10-8-22(9-11-23)20(24)19-13-16-5-1-2-7-18(16)27-19/h3-4,6,12-13H,1-2,5,7-11H2
InChIKeyQEHRQCPGZWFEOV-UHFFFAOYSA-N
MW415.54 g/mol
LogP2.65
Rot. Bonds3

About 3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile

3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 56832463) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID56832463
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCCC4)CC2)c1
InChIInChI=1S/C20H21N3O3S2/c21-14-15-4-3-6-17(12-15)28(25,26)23-10-8-22(9-11-23)20(24)19-13-16-5-1-2-7-18(16)27-19/h3-4,6,12-13H,1-2,5,7-11H2
InChIKeyQEHRQCPGZWFEOV-UHFFFAOYSA-N
XLogP2.65
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 2453813
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 4816909
3-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 3726995
N'-(3-piperidin-1-ylsulfonylbenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 26778436
3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4805711
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 26418653
3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 86928453
[4-(benzenesulfonyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 9368666
4-[[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279054
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 18292010
N-(3-piperidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7926236
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 9150987

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile (CID 56832463) is 3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile is N#Cc1cccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCCC4)CC2)c1.
What is the InChIKey of 3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is QEHRQCPGZWFEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c21-14-15-4-3-6-17(12-15)28(25,26)23-10-8-22(9-11-23)20(24)19-13-16-5-1-2-7-18(16)27-19/h3-4,6,12-13H,1-2,5,7-11H2.
What are the key properties of 3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 415.54 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 56832463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).