N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

C24H40N4O3S — CID 92723608

IUPACN-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCCN1CCC[C@@H]1CN(CCC(=O)N1CCNCC1)S(=O)(=O)c1ccc(CC(C)C)cc1
InChIInChI=1S/C24H40N4O3S/c1-4-26-14-5-6-22(26)19-28(15-11-24(29)27-16-12-25-13-17-27)32(30,31)23-9-7-21(8-10-23)18-20(2)3/h7-10,20,22,25H,4-6,11-19H2,1-3H3/t22-/m1/s1
InChIKeySQJXHXCWVFTHST-JOCHJYFZSA-N
MW464.68 g/mol
LogP2.18
Rot. Bonds10

About N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (PubChem CID 92723608) has the molecular formula C24H40N4O3S and a molecular weight of 464.68 g/mol. Its IUPAC name is N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
PubChem CID92723608
Molecular FormulaC24H40N4O3S
Molecular Weight464.68 g/mol
Exact Mass464.28
IUPAC NameN-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCCN1CCC[C@@H]1CN(CCC(=O)N1CCNCC1)S(=O)(=O)c1ccc(CC(C)C)cc1
InChIInChI=1S/C24H40N4O3S/c1-4-26-14-5-6-22(26)19-28(15-11-24(29)27-16-12-25-13-17-27)32(30,31)23-9-7-21(8-10-23)18-20(2)3/h7-10,20,22,25H,4-6,11-19H2,1-3H3/t22-/m1/s1
InChIKeySQJXHXCWVFTHST-JOCHJYFZSA-N
XLogP2.18
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.68
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50775995
4-ethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 94078473
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 92723611
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788467
4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056500
5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776022
4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056747
4-bromo-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319298
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
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 N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (CID 92723608) is N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is CCN1CCC[C@@H]1CN(CCC(=O)N1CCNCC1)S(=O)(=O)c1ccc(CC(C)C)cc1.
What is the InChIKey of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The InChIKey is SQJXHXCWVFTHST-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H40N4O3S/c1-4-26-14-5-6-22(26)19-28(15-11-24(29)27-16-12-25-13-17-27)32(30,31)23-9-7-21(8-10-23)18-20(2)3/h7-10,20,22,25H,4-6,11-19H2,1-3H3/t22-/m1/s1.
What are the key properties of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide has a molecular weight of 464.68 g/mol, XLogP of 2.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 92723608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).