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

C20H32N4O4S — CID 50788467

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCCN1CCCC1CN(CC(=O)N1CCNCC1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H32N4O4S/c1-3-22-12-4-5-17(22)15-24(16-20(25)23-13-10-21-11-14-23)29(26,27)19-8-6-18(28-2)7-9-19/h6-9,17,21H,3-5,10-16H2,1-2H3
InChIKeyPAOPTKCHURJZJC-UHFFFAOYSA-N
MW424.57 g/mol
LogP0.60
Rot. Bonds8

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

N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (PubChem CID 50788467) has the molecular formula C20H32N4O4S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
PubChem CID50788467
Molecular FormulaC20H32N4O4S
Molecular Weight424.57 g/mol
Exact Mass424.21
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCCN1CCCC1CN(CC(=O)N1CCNCC1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H32N4O4S/c1-3-22-12-4-5-17(22)15-24(16-20(25)23-13-10-21-11-14-23)29(26,27)19-8-6-18(28-2)7-9-19/h6-9,17,21H,3-5,10-16H2,1-2H3
InChIKeyPAOPTKCHURJZJC-UHFFFAOYSA-N
XLogP0.60
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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]-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-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 92723608
N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788500
4-ethoxy-N-[[(2S)-oxolan-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 94078433
5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776022
N-ethyl-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-methoxybenzenesulfonamide
CID 45372155
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 92723611
4-ethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 50788677
N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058873

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (CID 50788467) is N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is CCN1CCCC1CN(CC(=O)N1CCNCC1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The InChIKey is PAOPTKCHURJZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4S/c1-3-22-12-4-5-17(22)15-24(16-20(25)23-13-10-21-11-14-23)29(26,27)19-8-6-18(28-2)7-9-19/h6-9,17,21H,3-5,10-16H2,1-2H3.
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide has a molecular weight of 424.57 g/mol, XLogP of 0.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 50788467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).