3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide

C21H34N4O3S — CID 50775848

IUPAC3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)N(CCCN2CCCC2)CCC(=O)N2CCNCC2)c1
InChIInChI=1S/C21H34N4O3S/c1-19-6-4-7-20(18-19)29(27,28)25(14-5-13-23-11-2-3-12-23)15-8-21(26)24-16-9-22-10-17-24/h4,6-7,18,22H,2-3,5,8-17H2,1H3
InChIKeyBZHYUPGUIBOZFH-UHFFFAOYSA-N
MW422.60 g/mol
LogP1.29
Rot. Bonds9

About 3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide

3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide (PubChem CID 50775848) has the molecular formula C21H34N4O3S and a molecular weight of 422.60 g/mol. Its IUPAC name is 3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
PubChem CID50775848
Molecular FormulaC21H34N4O3S
Molecular Weight422.60 g/mol
Exact Mass422.24
IUPAC Name3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)N(CCCN2CCCC2)CCC(=O)N2CCNCC2)c1
InChIInChI=1S/C21H34N4O3S/c1-19-6-4-7-20(18-19)29(27,28)25(14-5-13-23-11-2-3-12-23)15-8-21(26)24-16-9-22-10-17-24/h4,6-7,18,22H,2-3,5,8-17H2,1H3
InChIKeyBZHYUPGUIBOZFH-UHFFFAOYSA-N
XLogP1.29
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 50775815
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776219
3,4-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056719
4-ethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 50775980
3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide
CID 50775862
3-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056759
N-[3-(4-methylpiperazin-1-yl)propyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056695
4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056747
N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzenesulfonamide
CID 50775970
N-(3-oxo-3-piperazin-1-ylpropyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 46319302
N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 94074212
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776578

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide (CID 50775848) is 3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide is Cc1cccc(S(=O)(=O)N(CCCN2CCCC2)CCC(=O)N2CCNCC2)c1.
What is the InChIKey of 3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The InChIKey is BZHYUPGUIBOZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3S/c1-19-6-4-7-20(18-19)29(27,28)25(14-5-13-23-11-2-3-12-23)15-8-21(26)24-16-9-22-10-17-24/h4,6-7,18,22H,2-3,5,8-17H2,1H3.
What are the key properties of 3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide has a molecular weight of 422.60 g/mol, XLogP of 1.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 50775848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).