6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11,11-dioxide

C28H29NO3S — CID 59573279

IUPAC6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11,11-dioxide
SMILESCc1ccc2c(c1)S(=O)(=O)c1c(oc3ccc(C)cc13)N2c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C28H29NO3S/c1-16-9-11-23-21(12-16)26-27(32-23)29(22-10-8-17(2)13-24(22)33(26,30)31)25-18(3)14-20(15-19(25)4)28(5,6)7/h8-15H,1-7H3
InChIKeyHPYLQTBWLTZFDW-UHFFFAOYSA-N
MW459.61 g/mol
LogP7.58
Rot. Bonds1

About 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11,11-dioxide

6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11,11-dioxide (PubChem CID 59573279) has the molecular formula C28H29NO3S and a molecular weight of 459.61 g/mol. Its IUPAC name is 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11,11-dioxide.

Molecular Properties

Compound Name6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11,11-dioxide
PubChem CID59573279
Molecular FormulaC28H29NO3S
Molecular Weight459.61 g/mol
Exact Mass459.19
IUPAC Name6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11,11-dioxide
SMILESCc1ccc2c(c1)S(=O)(=O)c1c(oc3ccc(C)cc13)N2c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C28H29NO3S/c1-16-9-11-23-21(12-16)26-27(32-23)29(22-10-8-17(2)13-24(22)33(26,30)31)25-18(3)14-20(15-19(25)4)28(5,6)7/h8-15H,1-7H3
InChIKeyHPYLQTBWLTZFDW-UHFFFAOYSA-N
XLogP7.58
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11,11-dioxide with MolForge

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Related Compounds

2,9-dimethyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11,11-dioxide
CID 59572951
2-(4-tert-butyl-2,6-dimethylphenyl)-6,15-dimethyl-19-oxa-2-azatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3(8),4,6,13(18),14,16-heptaene
CID 59573591
10-(4-tert-butyl-2,6-dimethylphenyl)-3-methylphenoxazine
CID 59572426
11-(4-tert-butyl-2,6-dimethylphenyl)-3,9-dimethyl-[1]benzothiolo[2,3-b][1,4]benzoxazine
CID 59573303
10-(4-tert-butyl-2,6-dimethylphenyl)-3,7-dimethylphenothiazine
CID 59184123
11-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylbenzo[c][1,2,5]benzotriazepine
CID 59573100
3,7-ditert-butyl-10-(4-methylphenyl)phenothiazine 5,5-dioxide
CID 139529071
10-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethyl-5H-furo[2,3-b][4,1]benzoxazepine
CID 59572326
6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethylquinolino[3,2-b][1,4]benzoxazine
CID 59572612
2-(4-tert-butyl-2,6-dimethylphenyl)-6,13-dimethyl-9-oxa-17-thia-2,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene
CID 59573067
3,7-dimethyl-10-(2,4,6-trimethoxyphenyl)phenothiazine 5,5-dioxide
CID 59572770
18-(4-tert-butyl-2,6-dimethylphenyl)-4-methyl-11-oxa-13,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,8,12(17),13,15-octaene
CID 59573627

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11,11-dioxide?
The IUPAC name of 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11,11-dioxide (CID 59573279) is 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11,11-dioxide.
What is the SMILES notation for 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11,11-dioxide?
The canonical SMILES for 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11,11-dioxide is Cc1ccc2c(c1)S(=O)(=O)c1c(oc3ccc(C)cc13)N2c1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11,11-dioxide?
The InChIKey is HPYLQTBWLTZFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3S/c1-16-9-11-23-21(12-16)26-27(32-23)29(22-10-8-17(2)13-24(22)33(26,30)31)25-18(3)14-20(15-19(25)4)28(5,6)7/h8-15H,1-7H3.
What are the key properties of 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11,11-dioxide?
6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11,11-dioxide has a molecular weight of 459.61 g/mol, XLogP of 7.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11,11-dioxide is sourced from PubChem (CID 59573279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).