4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-propylbenzenesulfonamide

C22H29N3O4S — CID 2954987

IUPAC4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H29N3O4S/c1-2-12-23-30(27,28)21-10-8-20(9-11-21)29-18-22(26)25-15-13-24(14-16-25)17-19-6-4-3-5-7-19/h3-11,23H,2,12-18H2,1H3
InChIKeySYNNRXXAUPGXKJ-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.10
Rot. Bonds9

About 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-propylbenzenesulfonamide

4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-propylbenzenesulfonamide (PubChem CID 2954987) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-propylbenzenesulfonamide
PubChem CID2954987
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H29N3O4S/c1-2-12-23-30(27,28)21-10-8-20(9-11-21)29-18-22(26)25-15-13-24(14-16-25)17-19-6-4-3-5-7-19/h3-11,23H,2,12-18H2,1H3
InChIKeySYNNRXXAUPGXKJ-UHFFFAOYSA-N
XLogP2.10
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-propylbenzenesulfonamide?
The IUPAC name of 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-propylbenzenesulfonamide (CID 2954987) is 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-propylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-propylbenzenesulfonamide?
The canonical SMILES for 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-propylbenzenesulfonamide is CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-propylbenzenesulfonamide?
The InChIKey is SYNNRXXAUPGXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-2-12-23-30(27,28)21-10-8-20(9-11-21)29-18-22(26)25-15-13-24(14-16-25)17-19-6-4-3-5-7-19/h3-11,23H,2,12-18H2,1H3.
What are the key properties of 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-propylbenzenesulfonamide?
4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-propylbenzenesulfonamide has a molecular weight of 431.56 g/mol, XLogP of 2.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-propylbenzenesulfonamide is sourced from PubChem (CID 2954987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).