2,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

C20H31N3O6S — CID 50776143

IUPAC2,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CC2CCCO2)c1
InChIInChI=1S/C20H31N3O6S/c1-27-16-5-6-18(28-2)19(14-16)30(25,26)23(15-17-4-3-13-29-17)10-7-20(24)22-11-8-21-9-12-22/h5-6,14,17,21H,3-4,7-13,15H2,1-2H3
InChIKeyOHTURGHFVBIDCI-UHFFFAOYSA-N
MW441.55 g/mol
LogP0.70
Rot. Bonds9

About 2,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

2,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (PubChem CID 50776143) has the molecular formula C20H31N3O6S and a molecular weight of 441.55 g/mol. Its IUPAC name is 2,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
PubChem CID50776143
Molecular FormulaC20H31N3O6S
Molecular Weight441.55 g/mol
Exact Mass441.19
IUPAC Name2,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CC2CCCO2)c1
InChIInChI=1S/C20H31N3O6S/c1-27-16-5-6-18(28-2)19(14-16)30(25,26)23(15-17-4-3-13-29-17)10-7-20(24)22-11-8-21-9-12-22/h5-6,14,17,21H,3-4,7-13,15H2,1-2H3
InChIKeyOHTURGHFVBIDCI-UHFFFAOYSA-N
XLogP0.70
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 94073807
2,5-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 94073808
N-cyclopropyl-2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056436
N-cycloheptyl-2,5-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788698
5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776022
2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056560
4-ethoxy-N-[[(2S)-oxolan-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 94078433
5-chloro-2-methoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776001
2,5-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058827
5-(2,5-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperidin-1-ylpropyl)-1,2-oxazole-3-carboxamide
CID 93143825
5-chloro-2-methoxy-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319242
4-fluoro-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779448

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 2,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (CID 50776143) is 2,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 2,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 2,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CC2CCCO2)c1.
What is the InChIKey of 2,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The InChIKey is OHTURGHFVBIDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O6S/c1-27-16-5-6-18(28-2)19(14-16)30(25,26)23(15-17-4-3-13-29-17)10-7-20(24)22-11-8-21-9-12-22/h5-6,14,17,21H,3-4,7-13,15H2,1-2H3.
What are the key properties of 2,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
2,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide has a molecular weight of 441.55 g/mol, XLogP of 0.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 50776143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).