N-[2,2-bis(benzenesulfonyl)ethenyl]-2,4-dimethylaniline

C22H21NO4S2 — CID 1291835

IUPACN-[2,2-bis(benzenesulfonyl)ethenyl]-2,4-dimethylaniline
SMILESCc1ccc(NC=C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C22H21NO4S2/c1-17-13-14-21(18(2)15-17)23-16-22(28(24,25)19-9-5-3-6-10-19)29(26,27)20-11-7-4-8-12-20/h3-16,23H,1-2H3
InChIKeyLQMQKMOKTNVKIH-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.46
Rot. Bonds6

About N-[2,2-bis(benzenesulfonyl)ethenyl]-2,4-dimethylaniline

N-[2,2-bis(benzenesulfonyl)ethenyl]-2,4-dimethylaniline (PubChem CID 1291835) has the molecular formula C22H21NO4S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[2,2-bis(benzenesulfonyl)ethenyl]-2,4-dimethylaniline.

Molecular Properties

Compound NameN-[2,2-bis(benzenesulfonyl)ethenyl]-2,4-dimethylaniline
PubChem CID1291835
Molecular FormulaC22H21NO4S2
Molecular Weight427.55 g/mol
Exact Mass427.09
IUPAC NameN-[2,2-bis(benzenesulfonyl)ethenyl]-2,4-dimethylaniline
SMILESCc1ccc(NC=C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C22H21NO4S2/c1-17-13-14-21(18(2)15-17)23-16-22(28(24,25)19-9-5-3-6-10-19)29(26,27)20-11-7-4-8-12-20/h3-16,23H,1-2H3
InChIKeyLQMQKMOKTNVKIH-UHFFFAOYSA-N
XLogP4.46
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2,2-bis(benzenesulfonyl)ethenyl]-2,4-dimethylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2,2-bis(benzenesulfonyl)ethenyl]-2,4-dimethylaniline?
The IUPAC name of N-[2,2-bis(benzenesulfonyl)ethenyl]-2,4-dimethylaniline (CID 1291835) is N-[2,2-bis(benzenesulfonyl)ethenyl]-2,4-dimethylaniline.
What is the SMILES notation for N-[2,2-bis(benzenesulfonyl)ethenyl]-2,4-dimethylaniline?
The canonical SMILES for N-[2,2-bis(benzenesulfonyl)ethenyl]-2,4-dimethylaniline is Cc1ccc(NC=C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c(C)c1.
What is the InChIKey of N-[2,2-bis(benzenesulfonyl)ethenyl]-2,4-dimethylaniline?
The InChIKey is LQMQKMOKTNVKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S2/c1-17-13-14-21(18(2)15-17)23-16-22(28(24,25)19-9-5-3-6-10-19)29(26,27)20-11-7-4-8-12-20/h3-16,23H,1-2H3.
What are the key properties of N-[2,2-bis(benzenesulfonyl)ethenyl]-2,4-dimethylaniline?
N-[2,2-bis(benzenesulfonyl)ethenyl]-2,4-dimethylaniline has a molecular weight of 427.55 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-bis(benzenesulfonyl)ethenyl]-2,4-dimethylaniline is sourced from PubChem (CID 1291835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).