N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

C23H38N4O3S — CID 92723611

IUPACN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCCN1CCC[C@H]1CN(CCC(=O)N1CCNCC1)S(=O)(=O)c1cc(C)c(C)cc1C
InChIInChI=1S/C23H38N4O3S/c1-5-25-11-6-7-21(25)17-27(12-8-23(28)26-13-9-24-10-14-26)31(29,30)22-16-19(3)18(2)15-20(22)4/h15-16,21,24H,5-14,17H2,1-4H3/t21-/m0/s1
InChIKeyDZHHXACJVZSUJN-NRFANRHFSA-N
MW450.65 g/mol
LogP1.91
Rot. Bonds8

About N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (PubChem CID 92723611) has the molecular formula C23H38N4O3S and a molecular weight of 450.65 g/mol. Its IUPAC name is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
PubChem CID92723611
Molecular FormulaC23H38N4O3S
Molecular Weight450.65 g/mol
Exact Mass450.27
IUPAC NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCCN1CCC[C@H]1CN(CCC(=O)N1CCNCC1)S(=O)(=O)c1cc(C)c(C)cc1C
InChIInChI=1S/C23H38N4O3S/c1-5-25-11-6-7-21(25)17-27(12-8-23(28)26-13-9-24-10-14-26)31(29,30)22-16-19(3)18(2)15-20(22)4/h15-16,21,24H,5-14,17H2,1-4H3/t21-/m0/s1
InChIKeyDZHHXACJVZSUJN-NRFANRHFSA-N
XLogP1.91
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.65
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788524
5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776022
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
2,4,5-trimethyl-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 94074165
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 92723608
N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 98698054
4-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 94078473
2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 94073807
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788467
2,5-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 94073808
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 94078088

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (CID 92723611) is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is CCN1CCC[C@H]1CN(CCC(=O)N1CCNCC1)S(=O)(=O)c1cc(C)c(C)cc1C.
What is the InChIKey of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The InChIKey is DZHHXACJVZSUJN-NRFANRHFSA-N. The full InChI is InChI=1S/C23H38N4O3S/c1-5-25-11-6-7-21(25)17-27(12-8-23(28)26-13-9-24-10-14-26)31(29,30)22-16-19(3)18(2)15-20(22)4/h15-16,21,24H,5-14,17H2,1-4H3/t21-/m0/s1.
What are the key properties of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide has a molecular weight of 450.65 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 92723611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).