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

C19H15FN2O2S2 — CID 70688679

IUPAC7-fluoro-2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazol-5-amine
SMILESCc1ccc(S(=O)(=O)c2c(N)c3cc(F)ccc3c3sc(C)nc23)cc1
InChIInChI=1S/C19H15FN2O2S2/c1-10-3-6-13(7-4-10)26(23,24)19-16(21)15-9-12(20)5-8-14(15)18-17(19)22-11(2)25-18/h3-9H,21H2,1-2H3
InChIKeyYMOZZLRODPREGM-UHFFFAOYSA-N
MW386.47 g/mol
LogP4.62
Rot. Bonds2

About 7-fluoro-2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazol-5-amine

7-fluoro-2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazol-5-amine (PubChem CID 70688679) has the molecular formula C19H15FN2O2S2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 7-fluoro-2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazol-5-amine.

Molecular Properties

Compound Name7-fluoro-2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazol-5-amine
PubChem CID70688679
Molecular FormulaC19H15FN2O2S2
Molecular Weight386.47 g/mol
Exact Mass386.06
IUPAC Name7-fluoro-2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazol-5-amine
SMILESCc1ccc(S(=O)(=O)c2c(N)c3cc(F)ccc3c3sc(C)nc23)cc1
InChIInChI=1S/C19H15FN2O2S2/c1-10-3-6-13(7-4-10)26(23,24)19-16(21)15-9-12(20)5-8-14(15)18-17(19)22-11(2)25-18/h3-9H,21H2,1-2H3
InChIKeyYMOZZLRODPREGM-UHFFFAOYSA-N
XLogP4.62
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.62
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 7-fluoro-2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazol-5-amine?
The IUPAC name of 7-fluoro-2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazol-5-amine (CID 70688679) is 7-fluoro-2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazol-5-amine.
What is the SMILES notation for 7-fluoro-2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazol-5-amine?
The canonical SMILES for 7-fluoro-2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazol-5-amine is Cc1ccc(S(=O)(=O)c2c(N)c3cc(F)ccc3c3sc(C)nc23)cc1.
What is the InChIKey of 7-fluoro-2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazol-5-amine?
The InChIKey is YMOZZLRODPREGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O2S2/c1-10-3-6-13(7-4-10)26(23,24)19-16(21)15-9-12(20)5-8-14(15)18-17(19)22-11(2)25-18/h3-9H,21H2,1-2H3.
What are the key properties of 7-fluoro-2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazol-5-amine?
7-fluoro-2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazol-5-amine has a molecular weight of 386.47 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazol-5-amine is sourced from PubChem (CID 70688679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).