[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate

C18H21N3O7S3 — CID 24530687

IUPAC[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESCS(=O)(=O)N1CCN(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C18H21N3O7S3/c1-30(24,25)21-10-8-20(9-11-21)16(22)13-28-18(23)14-5-2-3-6-15(14)19-31(26,27)17-7-4-12-29-17/h2-7,12,19H,8-11,13H2,1H3
InChIKeyLGANMHUDKMQDPB-UHFFFAOYSA-N
MW487.58 g/mol
LogP0.81
Rot. Bonds7

About [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate

[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 24530687) has the molecular formula C18H21N3O7S3 and a molecular weight of 487.58 g/mol. Its IUPAC name is [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID24530687
Molecular FormulaC18H21N3O7S3
Molecular Weight487.58 g/mol
Exact Mass487.05
IUPAC Name[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESCS(=O)(=O)N1CCN(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C18H21N3O7S3/c1-30(24,25)21-10-8-20(9-11-21)16(22)13-28-18(23)14-5-2-3-6-15(14)19-31(26,27)17-7-4-12-29-17/h2-7,12,19H,8-11,13H2,1H3
InChIKeyLGANMHUDKMQDPB-UHFFFAOYSA-N
XLogP0.81
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(methylamino)benzoate
CID 55454235
(2-amino-2-oxoethyl) 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2620159
(2-oxo-2-phenothiazin-10-ylethyl) 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2385509
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2620113
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 7371081
butyl 2-(thiophen-2-ylsulfonylamino)benzoate
CID 18157559
[2-(4-chlorophenyl)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2380169
2-benzoyloxyethyl 2-(thiophen-2-ylsulfonylamino)benzoate
CID 30906041
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2620126
[2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
CID 25045245
2-phenoxyethyl 2-(thiophen-2-ylsulfonylamino)benzoate
CID 16595121
2-(thiophen-2-ylsulfonylamino)benzamide
CID 769135

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate (CID 24530687) is [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate is CS(=O)(=O)N1CCN(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2cccs2)CC1.
What is the InChIKey of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is LGANMHUDKMQDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O7S3/c1-30(24,25)21-10-8-20(9-11-21)16(22)13-28-18(23)14-5-2-3-6-15(14)19-31(26,27)17-7-4-12-29-17/h2-7,12,19H,8-11,13H2,1H3.
What are the key properties of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 487.58 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 24530687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).