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

C27H29N5O2S — CID 2453226

IUPACN-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2nc3ccccc3nc2N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H29N5O2S/c1-21-12-14-23(15-13-21)35(33,34)30(2)26-27(29-25-11-7-6-10-24(25)28-26)32-18-16-31(17-19-32)20-22-8-4-3-5-9-22/h3-15H,16-20H2,1-2H3
InChIKeyHTZHEBJRUUNZLP-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.09
Rot. Bonds6

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

N-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-N,4-dimethylbenzenesulfonamide (PubChem CID 2453226) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-N,4-dimethylbenzenesulfonamide
PubChem CID2453226
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2nc3ccccc3nc2N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H29N5O2S/c1-21-12-14-23(15-13-21)35(33,34)30(2)26-27(29-25-11-7-6-10-24(25)28-26)32-18-16-31(17-19-32)20-22-8-4-3-5-9-22/h3-15H,16-20H2,1-2H3
InChIKeyHTZHEBJRUUNZLP-UHFFFAOYSA-N
XLogP4.09
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-N,4-dimethylbenzenesulfonamide (CID 2453226) is N-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)c2nc3ccccc3nc2N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is HTZHEBJRUUNZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-21-12-14-23(15-13-21)35(33,34)30(2)26-27(29-25-11-7-6-10-24(25)28-26)32-18-16-31(17-19-32)20-22-8-4-3-5-9-22/h3-15H,16-20H2,1-2H3.
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-N,4-dimethylbenzenesulfonamide?
N-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 487.63 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 2453226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).