[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C20H24N2O4S2 — CID 2671442

IUPAC[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCCC4)CC2)cc1
InChIInChI=1S/C20H24N2O4S2/c1-26-16-6-8-17(9-7-16)28(24,25)22-12-10-21(11-13-22)20(23)19-14-15-4-2-3-5-18(15)27-19/h6-9,14H,2-5,10-13H2,1H3
InChIKeyCXYLFVCQXOKADC-UHFFFAOYSA-N
MW420.56 g/mol
LogP2.78
Rot. Bonds4

About [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 2671442) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID2671442
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC Name[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCCC4)CC2)cc1
InChIInChI=1S/C20H24N2O4S2/c1-26-16-6-8-17(9-7-16)28(24,25)22-12-10-21(11-13-22)20(23)19-14-15-4-2-3-5-18(15)27-19/h6-9,14H,2-5,10-13H2,1H3
InChIKeyCXYLFVCQXOKADC-UHFFFAOYSA-N
XLogP2.78
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone with MolForge

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Related Compounds

7-(3,4-Dimethoxyphenyl)-5-Methyl-2-(4-Methylsulfonylpiperazin-1-Yl)carbonyl-Thieno[3,2-C]pyridin-4-One
CID 91668542
[4-(4-Methoxy-benzenesulfonyl)-piperazin-1-yl]-thiophen-2-yl-methanone
CID 1147989
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 4790991
3-(4-Methoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 2713016
2-(2-Methoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 6465259
N-[(1-benzoyl-3-piperidinyl)methyl]-4-methoxybenzenesulfonamide
CID 16187703
4-methoxy-N-[[1-[(3-methyl-2-thiophenyl)-oxomethyl]-3-piperidinyl]methyl]benzenesulfonamide
CID 16189508
4-methoxy-N-{[1-(2-thienylcarbonyl)-3-piperidinyl]methyl}benzenesulfonamide
CID 16189611
4-(1-Benzothiophene-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
CID 45268058
N-benzyl-5-methoxy-N-methyl-1-benzothiophene-2-carboxamide
CID 137648707
[4-(4-Ethoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 2579383
US10807974, Example 52
CID 138618978

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 2671442) is [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(s3)CCCC4)CC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is CXYLFVCQXOKADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S2/c1-26-16-6-8-17(9-7-16)28(24,25)22-12-10-21(11-13-22)20(23)19-14-15-4-2-3-5-18(15)27-19/h6-9,14H,2-5,10-13H2,1H3.
What are the key properties of [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 420.56 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 2671442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).