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

C18H31N3O4S2 — CID 20971432

IUPAC2,5-dimethyl-N-(2-methylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N(CCS(=O)(=O)N2CCNCC2)CC(C)C)c1
InChIInChI=1S/C18H31N3O4S2/c1-15(2)14-21(11-12-26(22,23)20-9-7-19-8-10-20)27(24,25)18-13-16(3)5-6-17(18)4/h5-6,13,15,19H,7-12,14H2,1-4H3
InChIKeyZGYVZVQDAGMYHN-UHFFFAOYSA-N
MW417.60 g/mol
LogP1.19
Rot. Bonds8

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

2,5-dimethyl-N-(2-methylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide (PubChem CID 20971432) has the molecular formula C18H31N3O4S2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 2,5-dimethyl-N-(2-methylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethyl-N-(2-methylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
PubChem CID20971432
Molecular FormulaC18H31N3O4S2
Molecular Weight417.60 g/mol
Exact Mass417.18
IUPAC Name2,5-dimethyl-N-(2-methylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N(CCS(=O)(=O)N2CCNCC2)CC(C)C)c1
InChIInChI=1S/C18H31N3O4S2/c1-15(2)14-21(11-12-26(22,23)20-9-7-19-8-10-20)27(24,25)18-13-16(3)5-6-17(18)4/h5-6,13,15,19H,7-12,14H2,1-4H3
InChIKeyZGYVZVQDAGMYHN-UHFFFAOYSA-N
XLogP1.19
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971340
2,5-dimethyl-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056667
3,4-dimethyl-N-(2-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971388
4-methyl-N-(2-methylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide
CID 50821035
2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-propylbenzenesulfonamide
CID 50788516
4-fluoro-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971322
1-(2,5-dimethylphenyl)sulfonyl-1,4,7-triazonane
CID 175127443
1-(2,5-dimethylphenyl)sulfonylpiperazine;hydrochloride
CID 119961871
2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056559
N-(3-methylbutyl)-2-(4-methylphenyl)-N-(2-piperazin-1-ylsulfonylethyl)acetamide
CID 50819080
3-methyl-N-(2-piperazin-1-ylsulfonylethyl)-N-propan-2-ylbenzamide
CID 50819223
2,5-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788465

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-(2-methylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide?
The IUPAC name of 2,5-dimethyl-N-(2-methylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide (CID 20971432) is 2,5-dimethyl-N-(2-methylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide.
What is the SMILES notation for 2,5-dimethyl-N-(2-methylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide?
The canonical SMILES for 2,5-dimethyl-N-(2-methylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)N(CCS(=O)(=O)N2CCNCC2)CC(C)C)c1.
What is the InChIKey of 2,5-dimethyl-N-(2-methylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide?
The InChIKey is ZGYVZVQDAGMYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O4S2/c1-15(2)14-21(11-12-26(22,23)20-9-7-19-8-10-20)27(24,25)18-13-16(3)5-6-17(18)4/h5-6,13,15,19H,7-12,14H2,1-4H3.
What are the key properties of 2,5-dimethyl-N-(2-methylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide?
2,5-dimethyl-N-(2-methylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide has a molecular weight of 417.60 g/mol, XLogP of 1.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-(2-methylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide is sourced from PubChem (CID 20971432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).