3-methylsulfonyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzenesulfonamide

C18H21N3O5S2 — CID 55681982

IUPAC3-methylsulfonyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzenesulfonamide
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)NCc2ccc(N3CCNC(=O)C3)cc2)c1
InChIInChI=1S/C18H21N3O5S2/c1-27(23,24)16-3-2-4-17(11-16)28(25,26)20-12-14-5-7-15(8-6-14)21-10-9-19-18(22)13-21/h2-8,11,20H,9-10,12-13H2,1H3,(H,19,22)
InChIKeyHRULUALEJCJILT-UHFFFAOYSA-N
MW423.52 g/mol
LogP0.50
Rot. Bonds6

About 3-methylsulfonyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzenesulfonamide

3-methylsulfonyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzenesulfonamide (PubChem CID 55681982) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 3-methylsulfonyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-methylsulfonyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzenesulfonamide
PubChem CID55681982
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC Name3-methylsulfonyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzenesulfonamide
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)NCc2ccc(N3CCNC(=O)C3)cc2)c1
InChIInChI=1S/C18H21N3O5S2/c1-27(23,24)16-3-2-4-17(11-16)28(25,26)20-12-14-5-7-15(8-6-14)21-10-9-19-18(22)13-21/h2-8,11,20H,9-10,12-13H2,1H3,(H,19,22)
InChIKeyHRULUALEJCJILT-UHFFFAOYSA-N
XLogP0.50
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-oxo-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 55681981
4-[4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one
CID 43281162
4-(4-ethylphenyl)piperazin-2-one
CID 117005105
2-(benzenesulfonamido)-4-methylsulfanyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide
CID 55679141
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(thiophen-2-ylsulfonylamino)acetamide
CID 36664417
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(3-phenylpropylsulfonyl)acetamide
CID 39474252
4-[4-(2-aminoethyl)phenyl]piperazin-2-one
CID 83822156
(E)-3-(2,6-dichlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]prop-2-enamide
CID 46461930
N',3,3-trimethyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111739401
1-(2-hydroxyethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 51083442
N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide
CID 110961657
2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268306

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 3-methylsulfonyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzenesulfonamide (CID 55681982) is 3-methylsulfonyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-methylsulfonyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 3-methylsulfonyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzenesulfonamide is CS(=O)(=O)c1cccc(S(=O)(=O)NCc2ccc(N3CCNC(=O)C3)cc2)c1.
What is the InChIKey of 3-methylsulfonyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzenesulfonamide?
The InChIKey is HRULUALEJCJILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c1-27(23,24)16-3-2-4-17(11-16)28(25,26)20-12-14-5-7-15(8-6-14)21-10-9-19-18(22)13-21/h2-8,11,20H,9-10,12-13H2,1H3,(H,19,22).
What are the key properties of 3-methylsulfonyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzenesulfonamide?
3-methylsulfonyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzenesulfonamide has a molecular weight of 423.52 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 55681982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).