4-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide

C21H34N4O3S — CID 94078473

IUPAC4-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)C[C@@H]2CCCN2CC)cc1
InChIInChI=1S/C21H34N4O3S/c1-3-18-7-9-20(10-8-18)29(27,28)25(16-19-6-5-13-23(19)4-2)17-21(26)24-14-11-22-12-15-24/h7-10,19,22H,3-6,11-17H2,1-2H3/t19-/m0/s1
InChIKeyLGXJDEXGQGKAGD-IBGZPJMESA-N
MW422.60 g/mol
LogP1.16
Rot. Bonds8

About 4-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide

4-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (PubChem CID 94078473) has the molecular formula C21H34N4O3S and a molecular weight of 422.60 g/mol. Its IUPAC name is 4-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
PubChem CID94078473
Molecular FormulaC21H34N4O3S
Molecular Weight422.60 g/mol
Exact Mass422.24
IUPAC Name4-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)C[C@@H]2CCCN2CC)cc1
InChIInChI=1S/C21H34N4O3S/c1-3-18-7-9-20(10-8-18)29(27,28)25(16-19-6-5-13-23(19)4-2)17-21(26)24-14-11-22-12-15-24/h7-10,19,22H,3-6,11-17H2,1-2H3/t19-/m0/s1
InChIKeyLGXJDEXGQGKAGD-IBGZPJMESA-N
XLogP1.16
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788467
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 92723608
N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788524
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-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 50788442
N-cyclopentyl-4-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776137
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 92723611
5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776022
4-ethoxy-N-[[(2S)-oxolan-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 94078433
4-acetamido-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 92501974
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 94078074

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 4-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (CID 94078473) is 4-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is CCc1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)C[C@@H]2CCCN2CC)cc1.
What is the InChIKey of 4-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The InChIKey is LGXJDEXGQGKAGD-IBGZPJMESA-N. The full InChI is InChI=1S/C21H34N4O3S/c1-3-18-7-9-20(10-8-18)29(27,28)25(16-19-6-5-13-23(19)4-2)17-21(26)24-14-11-22-12-15-24/h7-10,19,22H,3-6,11-17H2,1-2H3/t19-/m0/s1.
What are the key properties of 4-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
4-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide has a molecular weight of 422.60 g/mol, XLogP of 1.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 94078473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).