N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-N,3-dimethylbenzenesulfonamide

C22H29N3O4S — CID 2226248

IUPACN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-N,3-dimethylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(Cc3ccccc3)CC2)cc1C
InChIInChI=1S/C22H29N3O4S/c1-18-15-20(9-10-21(18)29-3)30(27,28)23(2)17-22(26)25-13-11-24(12-14-25)16-19-7-5-4-6-8-19/h4-10,15H,11-14,16-17H2,1-3H3
InChIKeyJZRYXWDVFLWPKF-UHFFFAOYSA-N
MW431.56 g/mol
LogP1.97
Rot. Bonds7

About N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-N,3-dimethylbenzenesulfonamide

N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-N,3-dimethylbenzenesulfonamide (PubChem CID 2226248) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-N,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-N,3-dimethylbenzenesulfonamide
PubChem CID2226248
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-N,3-dimethylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(Cc3ccccc3)CC2)cc1C
InChIInChI=1S/C22H29N3O4S/c1-18-15-20(9-10-21(18)29-3)30(27,28)23(2)17-22(26)25-13-11-24(12-14-25)16-19-7-5-4-6-8-19/h4-10,15H,11-14,16-17H2,1-3H3
InChIKeyJZRYXWDVFLWPKF-UHFFFAOYSA-N
XLogP1.97
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-N,3-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-N,3-dimethylbenzenesulfonamide (CID 2226248) is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-N,3-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-N,3-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-N,3-dimethylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(Cc3ccccc3)CC2)cc1C.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-N,3-dimethylbenzenesulfonamide?
The InChIKey is JZRYXWDVFLWPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-18-15-20(9-10-21(18)29-3)30(27,28)23(2)17-22(26)25-13-11-24(12-14-25)16-19-7-5-4-6-8-19/h4-10,15H,11-14,16-17H2,1-3H3.
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-N,3-dimethylbenzenesulfonamide?
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-N,3-dimethylbenzenesulfonamide has a molecular weight of 431.56 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-N,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 2226248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).