N-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide

C21H27N3O6S2 — CID 43039385

IUPACN-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CC(NC(C)=O)c3cccs3)CC2)cc1OC
InChIInChI=1S/C21H27N3O6S2/c1-15(25)22-17(20-5-4-12-31-20)14-21(26)23-8-10-24(11-9-23)32(27,28)16-6-7-18(29-2)19(13-16)30-3/h4-7,12-13,17H,8-11,14H2,1-3H3,(H,22,25)
InChIKeyZYXYDTMYMUESAL-UHFFFAOYSA-N
MW481.60 g/mol
LogP1.87
Rot. Bonds8

About N-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide

N-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide (PubChem CID 43039385) has the molecular formula C21H27N3O6S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
PubChem CID43039385
Molecular FormulaC21H27N3O6S2
Molecular Weight481.60 g/mol
Exact Mass481.13
IUPAC NameN-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)CC(NC(C)=O)c3cccs3)CC2)cc1OC
InChIInChI=1S/C21H27N3O6S2/c1-15(25)22-17(20-5-4-12-31-20)14-21(26)23-8-10-24(11-9-23)32(27,28)16-6-7-18(29-2)19(13-16)30-3/h4-7,12-13,17H,8-11,14H2,1-3H3,(H,22,25)
InChIKeyZYXYDTMYMUESAL-UHFFFAOYSA-N
XLogP1.87
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 17425369
N-[3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 55486795
N-[(1R)-3-oxo-1-phenyl-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propyl]acetamide
CID 8924431
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid
CID 2051859
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoate
CID 2051858
N-(3-morpholin-4-yl-3-oxo-1-thiophen-2-ylpropyl)acetamide
CID 47017273
N-[3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-1-thiophen-2-ylpropyl]acetamide
CID 46575997
1-[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796516
(3R)-3-acetamido-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-thiophen-2-ylpropanamide
CID 26062626
4-(3,4-dimethoxyphenyl)sulfonyl-N-pentan-2-ylpiperazine-1-carboxamide
CID 46486070
3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
CID 22110328
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-ethoxypropan-1-one
CID 55686589

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide?
The IUPAC name of N-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide (CID 43039385) is N-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide.
What is the SMILES notation for N-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide?
The canonical SMILES for N-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide is COc1ccc(S(=O)(=O)N2CCN(C(=O)CC(NC(C)=O)c3cccs3)CC2)cc1OC.
What is the InChIKey of N-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide?
The InChIKey is ZYXYDTMYMUESAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S2/c1-15(25)22-17(20-5-4-12-31-20)14-21(26)23-8-10-24(11-9-23)32(27,28)16-6-7-18(29-2)19(13-16)30-3/h4-7,12-13,17H,8-11,14H2,1-3H3,(H,22,25).
What are the key properties of N-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide?
N-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide has a molecular weight of 481.60 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide is sourced from PubChem (CID 43039385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).