methyl 5-[[4-(2-tert-butyl-1,3-thiazol-4-yl)phenoxy]-ethylsulfamoyl]-2-methylbenzoate

C24H28N2O5S2 — CID 87747264

IUPACmethyl 5-[[4-(2-tert-butyl-1,3-thiazol-4-yl)phenoxy]-ethylsulfamoyl]-2-methylbenzoate
SMILESCCN(Oc1ccc(-c2csc(C(C)(C)C)n2)cc1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1
InChIInChI=1S/C24H28N2O5S2/c1-7-26(33(28,29)19-13-8-16(2)20(14-19)22(27)30-6)31-18-11-9-17(10-12-18)21-15-32-23(25-21)24(3,4)5/h8-15H,7H2,1-6H3
InChIKeyILAOREWOBNMTKU-UHFFFAOYSA-N
MW488.63 g/mol
LogP5.21
Rot. Bonds7

About methyl 5-[[4-(2-tert-butyl-1,3-thiazol-4-yl)phenoxy]-ethylsulfamoyl]-2-methylbenzoate

methyl 5-[[4-(2-tert-butyl-1,3-thiazol-4-yl)phenoxy]-ethylsulfamoyl]-2-methylbenzoate (PubChem CID 87747264) has the molecular formula C24H28N2O5S2 and a molecular weight of 488.63 g/mol. Its IUPAC name is methyl 5-[[4-(2-tert-butyl-1,3-thiazol-4-yl)phenoxy]-ethylsulfamoyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[[4-(2-tert-butyl-1,3-thiazol-4-yl)phenoxy]-ethylsulfamoyl]-2-methylbenzoate
PubChem CID87747264
Molecular FormulaC24H28N2O5S2
Molecular Weight488.63 g/mol
Exact Mass488.14
IUPAC Namemethyl 5-[[4-(2-tert-butyl-1,3-thiazol-4-yl)phenoxy]-ethylsulfamoyl]-2-methylbenzoate
SMILESCCN(Oc1ccc(-c2csc(C(C)(C)C)n2)cc1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1
InChIInChI=1S/C24H28N2O5S2/c1-7-26(33(28,29)19-13-8-16(2)20(14-19)22(27)30-6)31-18-11-9-17(10-12-18)21-15-32-23(25-21)24(3,4)5/h8-15H,7H2,1-6H3
InChIKeyILAOREWOBNMTKU-UHFFFAOYSA-N
XLogP5.21
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[ethyl-[3-methyl-4-(1,3-oxazol-4-yl)phenoxy]sulfamoyl]-2-methylbenzoate
CID 87745429
methyl 5-[ethyl-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate
CID 69237514
methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-methylbenzoate
CID 69235703
methyl 5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate
CID 69235124
methyl 5-[ethyl-[4-(4-propan-2-yloxyphenyl)phenyl]sulfamoyl]-2-methylbenzoate
CID 69235120
methyl 5-[(4-tert-butylphenyl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate
CID 87745404
methyl 5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]-2-methylbenzoate
CID 69235853
methyl 5-[ethyl-[4-(4-methylphenoxy)phenyl]sulfanylsulfamoyl]-2-methylbenzoate
CID 87745947
5-[ethyl-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid
CID 69235525
methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate
CID 95970846
methyl 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate
CID 87746792
methyl 5-[benzyl(methyl)sulfamoyl]-2-methylbenzoate
CID 96566230

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(2-tert-butyl-1,3-thiazol-4-yl)phenoxy]-ethylsulfamoyl]-2-methylbenzoate?
The IUPAC name of methyl 5-[[4-(2-tert-butyl-1,3-thiazol-4-yl)phenoxy]-ethylsulfamoyl]-2-methylbenzoate (CID 87747264) is methyl 5-[[4-(2-tert-butyl-1,3-thiazol-4-yl)phenoxy]-ethylsulfamoyl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[[4-(2-tert-butyl-1,3-thiazol-4-yl)phenoxy]-ethylsulfamoyl]-2-methylbenzoate?
The canonical SMILES for methyl 5-[[4-(2-tert-butyl-1,3-thiazol-4-yl)phenoxy]-ethylsulfamoyl]-2-methylbenzoate is CCN(Oc1ccc(-c2csc(C(C)(C)C)n2)cc1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[[4-(2-tert-butyl-1,3-thiazol-4-yl)phenoxy]-ethylsulfamoyl]-2-methylbenzoate?
The InChIKey is ILAOREWOBNMTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S2/c1-7-26(33(28,29)19-13-8-16(2)20(14-19)22(27)30-6)31-18-11-9-17(10-12-18)21-15-32-23(25-21)24(3,4)5/h8-15H,7H2,1-6H3.
What are the key properties of methyl 5-[[4-(2-tert-butyl-1,3-thiazol-4-yl)phenoxy]-ethylsulfamoyl]-2-methylbenzoate?
methyl 5-[[4-(2-tert-butyl-1,3-thiazol-4-yl)phenoxy]-ethylsulfamoyl]-2-methylbenzoate has a molecular weight of 488.63 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(2-tert-butyl-1,3-thiazol-4-yl)phenoxy]-ethylsulfamoyl]-2-methylbenzoate is sourced from PubChem (CID 87747264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).