1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone

C17H19ClN2O4S3 — CID 35041590

IUPAC1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
SMILESCOc1cccc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1
InChIInChI=1S/C17H19ClN2O4S3/c1-24-13-3-2-4-14(11-13)25-12-16(21)19-7-9-20(10-8-19)27(22,23)17-6-5-15(18)26-17/h2-6,11H,7-10,12H2,1H3
InChIKeyIOHHBEXDXSSJHC-UHFFFAOYSA-N
MW447.00 g/mol
LogP3.04
Rot. Bonds6

About 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone

1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone (PubChem CID 35041590) has the molecular formula C17H19ClN2O4S3 and a molecular weight of 447.00 g/mol. Its IUPAC name is 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
PubChem CID35041590
Molecular FormulaC17H19ClN2O4S3
Molecular Weight447.00 g/mol
Exact Mass446.02
IUPAC Name1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
SMILESCOc1cccc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1
InChIInChI=1S/C17H19ClN2O4S3/c1-24-13-3-2-4-14(11-13)25-12-16(21)19-7-9-20(10-8-19)27(22,23)17-6-5-15(18)26-17/h2-6,11H,7-10,12H2,1H3
InChIKeyIOHHBEXDXSSJHC-UHFFFAOYSA-N
XLogP3.04
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 26679152
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 27768699
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2,5-dimethylphenyl)sulfanylethanone
CID 24680207
1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 41498831
1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,5-dimethoxyphenyl)sulfonylpiperazine
CID 19684867
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-nitrophenoxy)ethanone
CID 35702782
4-amino-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one
CID 120587011
1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 39044812
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]hexan-1-one
CID 78773434
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone
CID 27768598
(3-methoxyphenyl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 17476588
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(1-phenylethylamino)ethanone
CID 112796511

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone?
The IUPAC name of 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone (CID 35041590) is 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone?
The canonical SMILES for 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone is COc1cccc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1.
What is the InChIKey of 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone?
The InChIKey is IOHHBEXDXSSJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4S3/c1-24-13-3-2-4-14(11-13)25-12-16(21)19-7-9-20(10-8-19)27(22,23)17-6-5-15(18)26-17/h2-6,11H,7-10,12H2,1H3.
What are the key properties of 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone?
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone has a molecular weight of 447.00 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone is sourced from PubChem (CID 35041590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).