4-[4-(benzenesulfonyl)piperazin-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide

C21H27N3O4S2 — CID 55364335

IUPAC4-[4-(benzenesulfonyl)piperazin-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide
SMILESCc1ccsc1CN(C)C(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H27N3O4S2/c1-17-10-15-29-19(17)16-22(2)20(25)8-9-21(26)23-11-13-24(14-12-23)30(27,28)18-6-4-3-5-7-18/h3-7,10,15H,8-9,11-14,16H2,1-2H3
InChIKeyYXMGPUOGANXWQR-UHFFFAOYSA-N
MW449.60 g/mol
LogP2.33
Rot. Bonds7

About 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide

4-[4-(benzenesulfonyl)piperazin-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide (PubChem CID 55364335) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)piperazin-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide
PubChem CID55364335
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC Name4-[4-(benzenesulfonyl)piperazin-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide
SMILESCc1ccsc1CN(C)C(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H27N3O4S2/c1-17-10-15-29-19(17)16-22(2)20(25)8-9-21(26)23-11-13-24(14-12-23)30(27,28)18-6-4-3-5-7-18/h3-7,10,15H,8-9,11-14,16H2,1-2H3
InChIKeyYXMGPUOGANXWQR-UHFFFAOYSA-N
XLogP2.33
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide with MolForge

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Related Compounds

2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9433997
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2640481
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 42910150
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-morpholin-4-ylsulfonylbenzamide
CID 51181492
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide
CID 41170115
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 51338589
3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119302930
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 26500148
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(diethylaminomethyl)phenyl]-4-oxobutanamide
CID 55632599
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 95971117
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119678284

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide?
The IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide (CID 55364335) is 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide.
What is the SMILES notation for 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide?
The canonical SMILES for 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide is Cc1ccsc1CN(C)C(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide?
The InChIKey is YXMGPUOGANXWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-17-10-15-29-19(17)16-22(2)20(25)8-9-21(26)23-11-13-24(14-12-23)30(27,28)18-6-4-3-5-7-18/h3-7,10,15H,8-9,11-14,16H2,1-2H3.
What are the key properties of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide?
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide has a molecular weight of 449.60 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide is sourced from PubChem (CID 55364335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).