5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

C21H33ClN4O4S — CID 50776022

IUPAC5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCCN1CCCC1CN(CCC(=O)N1CCNCC1)S(=O)(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C21H33ClN4O4S/c1-3-24-11-4-5-18(24)16-26(12-8-21(27)25-13-9-23-10-14-25)31(28,29)20-15-17(22)6-7-19(20)30-2/h6-7,15,18,23H,3-5,8-14,16H2,1-2H3
InChIKeyLEKSUGBLAZQURP-UHFFFAOYSA-N
MW473.04 g/mol
LogP1.65
Rot. Bonds9

About 5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (PubChem CID 50776022) has the molecular formula C21H33ClN4O4S and a molecular weight of 473.04 g/mol. Its IUPAC name is 5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
PubChem CID50776022
Molecular FormulaC21H33ClN4O4S
Molecular Weight473.04 g/mol
Exact Mass472.19
IUPAC Name5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCCN1CCCC1CN(CCC(=O)N1CCNCC1)S(=O)(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C21H33ClN4O4S/c1-3-24-11-4-5-18(24)16-26(12-8-21(27)25-13-9-23-10-14-25)31(28,29)20-15-17(22)6-7-19(20)30-2/h6-7,15,18,23H,3-5,8-14,16H2,1-2H3
InChIKeyLEKSUGBLAZQURP-UHFFFAOYSA-N
XLogP1.65
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.04
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
5-chloro-2-methoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776001
5-chloro-2-methoxy-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319242
5-chloro-2-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[(2R)-2-phenylpropyl]benzenesulfonamide
CID 94073907
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
5-chloro-N-cyclohexyl-2-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788468
2,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776143
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788467
N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4,5-trimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 46323120
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (CID 50776022) is 5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is CCN1CCCC1CN(CCC(=O)N1CCNCC1)S(=O)(=O)c1cc(Cl)ccc1OC.
What is the InChIKey of 5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The InChIKey is LEKSUGBLAZQURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN4O4S/c1-3-24-11-4-5-18(24)16-26(12-8-21(27)25-13-9-23-10-14-25)31(28,29)20-15-17(22)6-7-19(20)30-2/h6-7,15,18,23H,3-5,8-14,16H2,1-2H3.
What are the key properties of 5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide has a molecular weight of 473.04 g/mol, XLogP of 1.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 50776022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).