2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazol-5-amine

C19H16N2O2S2 — CID 70684419

IUPAC2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazol-5-amine
SMILESCc1ccc(S(=O)(=O)c2c(N)c3ccccc3c3sc(C)nc23)cc1
InChIInChI=1S/C19H16N2O2S2/c1-11-7-9-13(10-8-11)25(22,23)19-16(20)14-5-3-4-6-15(14)18-17(19)21-12(2)24-18/h3-10H,20H2,1-2H3
InChIKeyXLQLAZYQZVXBDC-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.48
Rot. Bonds2

About 2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazol-5-amine

2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazol-5-amine (PubChem CID 70684419) has the molecular formula C19H16N2O2S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazol-5-amine.

Molecular Properties

Compound Name2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazol-5-amine
PubChem CID70684419
Molecular FormulaC19H16N2O2S2
Molecular Weight368.48 g/mol
Exact Mass368.07
IUPAC Name2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazol-5-amine
SMILESCc1ccc(S(=O)(=O)c2c(N)c3ccccc3c3sc(C)nc23)cc1
InChIInChI=1S/C19H16N2O2S2/c1-11-7-9-13(10-8-11)25(22,23)19-16(20)14-5-3-4-6-15(14)18-17(19)21-12(2)24-18/h3-10H,20H2,1-2H3
InChIKeyXLQLAZYQZVXBDC-UHFFFAOYSA-N
XLogP4.48
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazol-5-amine?
The IUPAC name of 2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazol-5-amine (CID 70684419) is 2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazol-5-amine.
What is the SMILES notation for 2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazol-5-amine?
The canonical SMILES for 2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazol-5-amine is Cc1ccc(S(=O)(=O)c2c(N)c3ccccc3c3sc(C)nc23)cc1.
What is the InChIKey of 2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazol-5-amine?
The InChIKey is XLQLAZYQZVXBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S2/c1-11-7-9-13(10-8-11)25(22,23)19-16(20)14-5-3-4-6-15(14)18-17(19)21-12(2)24-18/h3-10H,20H2,1-2H3.
What are the key properties of 2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazol-5-amine?
2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazol-5-amine has a molecular weight of 368.48 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazol-5-amine is sourced from PubChem (CID 70684419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).