2,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide

C19H31N3O5S2 — CID 20971340

IUPAC2,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N(CCS(=O)(=O)N2CCNCC2)CC2CCCO2)c1
InChIInChI=1S/C19H31N3O5S2/c1-16-5-6-17(2)19(14-16)29(25,26)22(15-18-4-3-12-27-18)11-13-28(23,24)21-9-7-20-8-10-21/h5-6,14,18,20H,3-4,7-13,15H2,1-2H3
InChIKeyUJCRHEDFSOBCRD-UHFFFAOYSA-N
MW445.61 g/mol
LogP0.71
Rot. Bonds8

About 2,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide

2,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide (PubChem CID 20971340) has the molecular formula C19H31N3O5S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 2,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
PubChem CID20971340
Molecular FormulaC19H31N3O5S2
Molecular Weight445.61 g/mol
Exact Mass445.17
IUPAC Name2,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N(CCS(=O)(=O)N2CCNCC2)CC2CCCO2)c1
InChIInChI=1S/C19H31N3O5S2/c1-16-5-6-17(2)19(14-16)29(25,26)22(15-18-4-3-12-27-18)11-13-28(23,24)21-9-7-20-8-10-21/h5-6,14,18,20H,3-4,7-13,15H2,1-2H3
InChIKeyUJCRHEDFSOBCRD-UHFFFAOYSA-N
XLogP0.71
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
2,5-dimethyl-N-(2-methylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971432
N-(oxolan-2-ylmethyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide
CID 20971250
5-amino-N-ethyl-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 61433419
N,2,5-trimethyl-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide
CID 110604914
N-(4-methoxyphenyl)-2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 8003484
2,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776143
2-[(2,5-dimethylphenyl)sulfonyl-ethylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 125061925
1-(oxolan-2-ylmethylsulfonyl)piperazine;hydrochloride
CID 119961556
1-(2,5-dimethylphenyl)sulfonylpiperazine;hydrochloride
CID 119961871
1-(2,5-dimethylphenyl)sulfonyl-1,4,7-triazonane
CID 175127443

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide?
The IUPAC name of 2,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide (CID 20971340) is 2,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide.
What is the SMILES notation for 2,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide?
The canonical SMILES for 2,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)N(CCS(=O)(=O)N2CCNCC2)CC2CCCO2)c1.
What is the InChIKey of 2,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide?
The InChIKey is UJCRHEDFSOBCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O5S2/c1-16-5-6-17(2)19(14-16)29(25,26)22(15-18-4-3-12-27-18)11-13-28(23,24)21-9-7-20-8-10-21/h5-6,14,18,20H,3-4,7-13,15H2,1-2H3.
What are the key properties of 2,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide?
2,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide has a molecular weight of 445.61 g/mol, XLogP of 0.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide is sourced from PubChem (CID 20971340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).