methyl 5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]-2-propan-2-ylbenzoate

C28H28N2O4S2 — CID 90850772

IUPACmethyl 5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]-2-propan-2-ylbenzoate
SMILESCCN(c1cnc(-c2ccccc2-c2ccccc2)s1)S(=O)(=O)c1ccc(C(C)C)c(C(=O)OC)c1
InChIInChI=1S/C28H28N2O4S2/c1-5-30(36(32,33)21-15-16-22(19(2)3)25(17-21)28(31)34-4)26-18-29-27(35-26)24-14-10-9-13-23(24)20-11-7-6-8-12-20/h6-19H,5H2,1-4H3
InChIKeySMKOUEZKMRGMOX-UHFFFAOYSA-N
MW520.68 g/mol
LogP6.60
Rot. Bonds8

About methyl 5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]-2-propan-2-ylbenzoate

methyl 5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]-2-propan-2-ylbenzoate (PubChem CID 90850772) has the molecular formula C28H28N2O4S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is methyl 5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]-2-propan-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]-2-propan-2-ylbenzoate
PubChem CID90850772
Molecular FormulaC28H28N2O4S2
Molecular Weight520.68 g/mol
Exact Mass520.15
IUPAC Namemethyl 5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]-2-propan-2-ylbenzoate
SMILESCCN(c1cnc(-c2ccccc2-c2ccccc2)s1)S(=O)(=O)c1ccc(C(C)C)c(C(=O)OC)c1
InChIInChI=1S/C28H28N2O4S2/c1-5-30(36(32,33)21-15-16-22(19(2)3)25(17-21)28(31)34-4)26-18-29-27(35-26)24-14-10-9-13-23(24)20-11-7-6-8-12-20/h6-19H,5H2,1-4H3
InChIKeySMKOUEZKMRGMOX-UHFFFAOYSA-N
XLogP6.60
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-ethyl-5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]benzoate
CID 91605401
methyl 5-[ethyl-(2-phenyl-1,3-benzothiazol-5-yl)sulfamoyl]-2-propan-2-ylbenzoate
CID 69235718
methyl 5-[(4-phenylphenyl)-propoxysulfamoyl]-2-propan-2-ylbenzoate
CID 91240763
methyl 5-[(6-methyl-1,3-benzothiazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate
CID 91097313
methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-methylbenzoate
CID 69235703
2-chloro-5-(diethylsulfamoyl)-N-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]benzamide
CID 60568577
methyl 5-[(5-methyl-1,3-benzoxazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate
CID 91162561
methyl 5-[ethyl-[4-(4-propan-2-yloxyphenyl)phenyl]sulfamoyl]-2-methylbenzoate
CID 69235120
methyl 5-[ethyl-(4-propan-2-ylphenyl)sulfanylsulfamoyl]-2-methylbenzoate
CID 87746454
methyl 5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate
CID 69235124
2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-(2-methylpropyl)benzamide
CID 7959591
1-phenylethyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 16521782

Frequently Asked Questions

What is the IUPAC name of methyl 5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]-2-propan-2-ylbenzoate?
The IUPAC name of methyl 5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]-2-propan-2-ylbenzoate (CID 90850772) is methyl 5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]-2-propan-2-ylbenzoate.
What is the SMILES notation for methyl 5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]-2-propan-2-ylbenzoate?
The canonical SMILES for methyl 5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]-2-propan-2-ylbenzoate is CCN(c1cnc(-c2ccccc2-c2ccccc2)s1)S(=O)(=O)c1ccc(C(C)C)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]-2-propan-2-ylbenzoate?
The InChIKey is SMKOUEZKMRGMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4S2/c1-5-30(36(32,33)21-15-16-22(19(2)3)25(17-21)28(31)34-4)26-18-29-27(35-26)24-14-10-9-13-23(24)20-11-7-6-8-12-20/h6-19H,5H2,1-4H3.
What are the key properties of methyl 5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]-2-propan-2-ylbenzoate?
methyl 5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]-2-propan-2-ylbenzoate has a molecular weight of 520.68 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]-2-propan-2-ylbenzoate is sourced from PubChem (CID 90850772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).