4-N-methyl-4-N-(2-sulfonylethyl)benzene-1,4-diamine

C9H12N2O2S — CID 54222580

IUPAC4-N-methyl-4-N-(2-sulfonylethyl)benzene-1,4-diamine
SMILESCN(CC=S(=O)=O)c1ccc(N)cc1
InChIInChI=1S/C9H12N2O2S/c1-11(6-7-14(12)13)9-4-2-8(10)3-5-9/h2-5,7H,6,10H2,1H3
InChIKeyQDQGZFLOWLVFKJ-UHFFFAOYSA-N
MW212.27 g/mol
LogP0.39
Rot. Bonds3

About 4-N-methyl-4-N-(2-sulfonylethyl)benzene-1,4-diamine

4-N-methyl-4-N-(2-sulfonylethyl)benzene-1,4-diamine (PubChem CID 54222580) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 4-N-methyl-4-N-(2-sulfonylethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-methyl-4-N-(2-sulfonylethyl)benzene-1,4-diamine
PubChem CID54222580
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name4-N-methyl-4-N-(2-sulfonylethyl)benzene-1,4-diamine
SMILESCN(CC=S(=O)=O)c1ccc(N)cc1
InChIInChI=1S/C9H12N2O2S/c1-11(6-7-14(12)13)9-4-2-8(10)3-5-9/h2-5,7H,6,10H2,1H3
InChIKeyQDQGZFLOWLVFKJ-UHFFFAOYSA-N
XLogP0.39
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-4-N-(2-sulfonylethyl)benzene-1,4-diamine?
The IUPAC name of 4-N-methyl-4-N-(2-sulfonylethyl)benzene-1,4-diamine (CID 54222580) is 4-N-methyl-4-N-(2-sulfonylethyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-methyl-4-N-(2-sulfonylethyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-methyl-4-N-(2-sulfonylethyl)benzene-1,4-diamine is CN(CC=S(=O)=O)c1ccc(N)cc1.
What is the InChIKey of 4-N-methyl-4-N-(2-sulfonylethyl)benzene-1,4-diamine?
The InChIKey is QDQGZFLOWLVFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-11(6-7-14(12)13)9-4-2-8(10)3-5-9/h2-5,7H,6,10H2,1H3.
What are the key properties of 4-N-methyl-4-N-(2-sulfonylethyl)benzene-1,4-diamine?
4-N-methyl-4-N-(2-sulfonylethyl)benzene-1,4-diamine has a molecular weight of 212.27 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-(2-sulfonylethyl)benzene-1,4-diamine is sourced from PubChem (CID 54222580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).