N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide

C22H36N4O3S — CID 50788524

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCCN1CCCC1CN(CC(=O)N1CCNCC1)S(=O)(=O)c1cc(C)c(C)cc1C
InChIInChI=1S/C22H36N4O3S/c1-5-24-10-6-7-20(24)15-26(16-22(27)25-11-8-23-9-12-25)30(28,29)21-14-18(3)17(2)13-19(21)4/h13-14,20,23H,5-12,15-16H2,1-4H3
InChIKeyWRLRIJWEWYQHHQ-UHFFFAOYSA-N
MW436.62 g/mol
LogP1.52
Rot. Bonds7

About N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide

N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (PubChem CID 50788524) has the molecular formula C22H36N4O3S and a molecular weight of 436.62 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
PubChem CID50788524
Molecular FormulaC22H36N4O3S
Molecular Weight436.62 g/mol
Exact Mass436.25
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCCN1CCCC1CN(CC(=O)N1CCNCC1)S(=O)(=O)c1cc(C)c(C)cc1C
InChIInChI=1S/C22H36N4O3S/c1-5-24-10-6-7-20(24)15-26(16-22(27)25-11-8-23-9-12-25)30(28,29)21-14-18(3)17(2)13-19(21)4/h13-14,20,23H,5-12,15-16H2,1-4H3
InChIKeyWRLRIJWEWYQHHQ-UHFFFAOYSA-N
XLogP1.52
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 92723611
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 94078464
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 94078466
4-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 94078473
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788467
5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776022
2,4,5-trimethyl-N-(3-methylbutyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788615
2,4,5-trimethyl-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 94074165
N-butyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146071389
N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 98698054
2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 146058787
2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide
CID 92501993

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (CID 50788524) is N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is CCN1CCCC1CN(CC(=O)N1CCNCC1)S(=O)(=O)c1cc(C)c(C)cc1C.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The InChIKey is WRLRIJWEWYQHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3S/c1-5-24-10-6-7-20(24)15-26(16-22(27)25-11-8-23-9-12-25)30(28,29)21-14-18(3)17(2)13-19(21)4/h13-14,20,23H,5-12,15-16H2,1-4H3.
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide has a molecular weight of 436.62 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 50788524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).