4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazol-5-amine

C18H12ClFN2O2S2 — CID 70688680

IUPAC4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazol-5-amine
SMILESCc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)c(N)c3cc(F)ccc3c2s1
InChIInChI=1S/C18H12ClFN2O2S2/c1-9-22-16-17(25-9)13-7-4-11(20)8-14(13)15(21)18(16)26(23,24)12-5-2-10(19)3-6-12/h2-8H,21H2,1H3
InChIKeyNLCSZQCMYIZUEN-UHFFFAOYSA-N
MW406.89 g/mol
LogP4.97
Rot. Bonds2

About 4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazol-5-amine

4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazol-5-amine (PubChem CID 70688680) has the molecular formula C18H12ClFN2O2S2 and a molecular weight of 406.89 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazol-5-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazol-5-amine
PubChem CID70688680
Molecular FormulaC18H12ClFN2O2S2
Molecular Weight406.89 g/mol
Exact Mass406.00
IUPAC Name4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazol-5-amine
SMILESCc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)c(N)c3cc(F)ccc3c2s1
InChIInChI=1S/C18H12ClFN2O2S2/c1-9-22-16-17(25-9)13-7-4-11(20)8-14(13)15(21)18(16)26(23,24)12-5-2-10(19)3-6-12/h2-8H,21H2,1H3
InChIKeyNLCSZQCMYIZUEN-UHFFFAOYSA-N
XLogP4.97
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 54.97
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 4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazol-5-amine?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazol-5-amine (CID 70688680) is 4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazol-5-amine.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazol-5-amine?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazol-5-amine is Cc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)c(N)c3cc(F)ccc3c2s1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazol-5-amine?
The InChIKey is NLCSZQCMYIZUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2O2S2/c1-9-22-16-17(25-9)13-7-4-11(20)8-14(13)15(21)18(16)26(23,24)12-5-2-10(19)3-6-12/h2-8H,21H2,1H3.
What are the key properties of 4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazol-5-amine?
4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazol-5-amine has a molecular weight of 406.89 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-7-fluoro-2-methylbenzo[g][1,3]benzothiazol-5-amine is sourced from PubChem (CID 70688680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).