[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium

C18H24N3O3S2+ — CID 9054744

IUPAC[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
SMILESC[NH+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Cc1ccsc1
InChIInChI=1S/C18H23N3O3S2/c1-19(13-16-7-12-25-15-16)14-18(22)20-8-10-21(11-9-20)26(23,24)17-5-3-2-4-6-17/h2-7,12,15H,8-11,13-14H2,1H3/p+1
InChIKeyUHGIKRFSJJVCTM-UHFFFAOYSA-O
MW394.54 g/mol
LogP0.30
Rot. Bonds6

About [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium

[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium (PubChem CID 9054744) has the molecular formula C18H24N3O3S2+ and a molecular weight of 394.54 g/mol. Its IUPAC name is [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium.

Molecular Properties

Compound Name[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
PubChem CID9054744
Molecular FormulaC18H24N3O3S2+
Molecular Weight394.54 g/mol
Exact Mass394.13
IUPAC Name[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
SMILESC[NH+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Cc1ccsc1
InChIInChI=1S/C18H23N3O3S2/c1-19(13-16-7-12-25-15-16)14-18(22)20-8-10-21(11-9-20)26(23,24)17-5-3-2-4-6-17/h2-7,12,15H,8-11,13-14H2,1H3/p+1
InChIKeyUHGIKRFSJJVCTM-UHFFFAOYSA-O
XLogP0.30
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 9053335
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone
CID 4820511
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 42910150
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78804141
1-[4-(benzenesulfonyl)piperazin-1-yl]-3,3-dicyclopropylpropan-1-one
CID 48571952
[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium
CID 8790971
4-(2-thiophen-3-ylacetyl)piperazine-1-sulfonamide
CID 61129944
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 8925660
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 26202246
4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide
CID 41170115
2-adamantyl-[4-(benzenesulfonyl)piperazin-1-yl]methanone
CID 51191881

Frequently Asked Questions

What is the IUPAC name of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The IUPAC name of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium (CID 9054744) is [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium.
What is the SMILES notation for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The canonical SMILES for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium is C[NH+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)Cc1ccsc1.
What is the InChIKey of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The InChIKey is UHGIKRFSJJVCTM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N3O3S2/c1-19(13-16-7-12-25-15-16)14-18(22)20-8-10-21(11-9-20)26(23,24)17-5-3-2-4-6-17/h2-7,12,15H,8-11,13-14H2,1H3/p+1.
What are the key properties of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium has a molecular weight of 394.54 g/mol, XLogP of 0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium is sourced from PubChem (CID 9054744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).