2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

C20H31N3O4S — CID 94073807

IUPAC2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)C[C@@H]2CCCO2)c1
InChIInChI=1S/C20H31N3O4S/c1-16-5-6-17(2)19(14-16)28(25,26)23(15-18-4-3-13-27-18)10-7-20(24)22-11-8-21-9-12-22/h5-6,14,18,21H,3-4,7-13,15H2,1-2H3/t18-/m0/s1
InChIKeyMWNWUBYLRXGUMI-SFHVURJKSA-N
MW409.55 g/mol
LogP1.30
Rot. Bonds7

About 2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (PubChem CID 94073807) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is 2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
PubChem CID94073807
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Name2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)C[C@@H]2CCCO2)c1
InChIInChI=1S/C20H31N3O4S/c1-16-5-6-17(2)19(14-16)28(25,26)23(15-18-4-3-13-27-18)10-7-20(24)22-11-8-21-9-12-22/h5-6,14,18,21H,3-4,7-13,15H2,1-2H3/t18-/m0/s1
InChIKeyMWNWUBYLRXGUMI-SFHVURJKSA-N
XLogP1.30
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide with MolForge

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Related Compounds

2,5-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 94073808
2,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971340
2,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776143
N-cyclopropyl-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50775906
2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-propylbenzenesulfonamide
CID 50788516
N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776294
2,5-dimethyl-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056667
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 94078464
N-cyclopentyl-2,4-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776085
2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056559
2,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788465
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-(oxolan-2-ylmethyl)methanesulfonamide
CID 113137944

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (CID 94073807) is 2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)C[C@@H]2CCCO2)c1.
What is the InChIKey of 2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The InChIKey is MWNWUBYLRXGUMI-SFHVURJKSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-16-5-6-17(2)19(14-16)28(25,26)23(15-18-4-3-13-27-18)10-7-20(24)22-11-8-21-9-12-22/h5-6,14,18,21H,3-4,7-13,15H2,1-2H3/t18-/m0/s1.
What are the key properties of 2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide has a molecular weight of 409.55 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 94073807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).