4-(4-chlorophenyl)sulfonyl-2-methylbenzo[g][1,3]benzothiazole

C18H12ClNO2S2 — CID 70682333

IUPAC4-(4-chlorophenyl)sulfonyl-2-methylbenzo[g][1,3]benzothiazole
SMILESCc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)cc3ccccc3c2s1
InChIInChI=1S/C18H12ClNO2S2/c1-11-20-17-16(24(21,22)14-8-6-13(19)7-9-14)10-12-4-2-3-5-15(12)18(17)23-11/h2-10H,1H3
InChIKeyXFEOVXDLUUOAJL-UHFFFAOYSA-N
MW373.89 g/mol
LogP5.24
Rot. Bonds2

About 4-(4-chlorophenyl)sulfonyl-2-methylbenzo[g][1,3]benzothiazole

4-(4-chlorophenyl)sulfonyl-2-methylbenzo[g][1,3]benzothiazole (PubChem CID 70682333) has the molecular formula C18H12ClNO2S2 and a molecular weight of 373.89 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-2-methylbenzo[g][1,3]benzothiazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-2-methylbenzo[g][1,3]benzothiazole
PubChem CID70682333
Molecular FormulaC18H12ClNO2S2
Molecular Weight373.89 g/mol
Exact Mass373.00
IUPAC Name4-(4-chlorophenyl)sulfonyl-2-methylbenzo[g][1,3]benzothiazole
SMILESCc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)cc3ccccc3c2s1
InChIInChI=1S/C18H12ClNO2S2/c1-11-20-17-16(24(21,22)14-8-6-13(19)7-9-14)10-12-4-2-3-5-15(12)18(17)23-11/h2-10H,1H3
InChIKeyXFEOVXDLUUOAJL-UHFFFAOYSA-N
XLogP5.24
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.89
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-2-methylbenzo[g][1,3]benzothiazole?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-2-methylbenzo[g][1,3]benzothiazole (CID 70682333) is 4-(4-chlorophenyl)sulfonyl-2-methylbenzo[g][1,3]benzothiazole.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-2-methylbenzo[g][1,3]benzothiazole?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-2-methylbenzo[g][1,3]benzothiazole is Cc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)cc3ccccc3c2s1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-2-methylbenzo[g][1,3]benzothiazole?
The InChIKey is XFEOVXDLUUOAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO2S2/c1-11-20-17-16(24(21,22)14-8-6-13(19)7-9-14)10-12-4-2-3-5-15(12)18(17)23-11/h2-10H,1H3.
What are the key properties of 4-(4-chlorophenyl)sulfonyl-2-methylbenzo[g][1,3]benzothiazole?
4-(4-chlorophenyl)sulfonyl-2-methylbenzo[g][1,3]benzothiazole has a molecular weight of 373.89 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-2-methylbenzo[g][1,3]benzothiazole is sourced from PubChem (CID 70682333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).