methyl 5-[ethyl-[4-(4-propan-2-yloxyphenyl)phenyl]sulfamoyl]-2-methylbenzoate

C26H29NO5S — CID 69235120

IUPACmethyl 5-[ethyl-[4-(4-propan-2-yloxyphenyl)phenyl]sulfamoyl]-2-methylbenzoate
SMILESCCN(c1ccc(-c2ccc(OC(C)C)cc2)cc1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1
InChIInChI=1S/C26H29NO5S/c1-6-27(33(29,30)24-16-7-19(4)25(17-24)26(28)31-5)22-12-8-20(9-13-22)21-10-14-23(15-11-21)32-18(2)3/h7-18H,6H2,1-5H3
InChIKeyQQGKJRUKWZUGGU-UHFFFAOYSA-N
MW467.59 g/mol
LogP5.45
Rot. Bonds8

About methyl 5-[ethyl-[4-(4-propan-2-yloxyphenyl)phenyl]sulfamoyl]-2-methylbenzoate

methyl 5-[ethyl-[4-(4-propan-2-yloxyphenyl)phenyl]sulfamoyl]-2-methylbenzoate (PubChem CID 69235120) has the molecular formula C26H29NO5S and a molecular weight of 467.59 g/mol. Its IUPAC name is methyl 5-[ethyl-[4-(4-propan-2-yloxyphenyl)phenyl]sulfamoyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[ethyl-[4-(4-propan-2-yloxyphenyl)phenyl]sulfamoyl]-2-methylbenzoate
PubChem CID69235120
Molecular FormulaC26H29NO5S
Molecular Weight467.59 g/mol
Exact Mass467.18
IUPAC Namemethyl 5-[ethyl-[4-(4-propan-2-yloxyphenyl)phenyl]sulfamoyl]-2-methylbenzoate
SMILESCCN(c1ccc(-c2ccc(OC(C)C)cc2)cc1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1
InChIInChI=1S/C26H29NO5S/c1-6-27(33(29,30)24-16-7-19(4)25(17-24)26(28)31-5)22-12-8-20(9-13-22)21-10-14-23(15-11-21)32-18(2)3/h7-18H,6H2,1-5H3
InChIKeyQQGKJRUKWZUGGU-UHFFFAOYSA-N
XLogP5.45
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]-2-methylbenzoate
CID 69235853
methyl 5-[ethyl-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate
CID 69237514
methyl 2-ethyl-5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]benzoate
CID 69235608
methyl 5-[ethyl-(4-pyridin-4-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoate
CID 69236510
methyl 5-[ethyl-[4-(4-methylphenoxy)phenyl]sulfanylsulfamoyl]-2-methylbenzoate
CID 87745947
methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-methylbenzoate
CID 69235703
methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-methylbenzoate
CID 135251977
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
methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2-ethylbenzoate
CID 69234078
methyl 5-[[4-(2-tert-butyl-1,3-thiazol-4-yl)phenoxy]-ethylsulfamoyl]-2-methylbenzoate
CID 87747264
methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoate
CID 69233929

Frequently Asked Questions

What is the IUPAC name of methyl 5-[ethyl-[4-(4-propan-2-yloxyphenyl)phenyl]sulfamoyl]-2-methylbenzoate?
The IUPAC name of methyl 5-[ethyl-[4-(4-propan-2-yloxyphenyl)phenyl]sulfamoyl]-2-methylbenzoate (CID 69235120) is methyl 5-[ethyl-[4-(4-propan-2-yloxyphenyl)phenyl]sulfamoyl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[ethyl-[4-(4-propan-2-yloxyphenyl)phenyl]sulfamoyl]-2-methylbenzoate?
The canonical SMILES for methyl 5-[ethyl-[4-(4-propan-2-yloxyphenyl)phenyl]sulfamoyl]-2-methylbenzoate is CCN(c1ccc(-c2ccc(OC(C)C)cc2)cc1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[ethyl-[4-(4-propan-2-yloxyphenyl)phenyl]sulfamoyl]-2-methylbenzoate?
The InChIKey is QQGKJRUKWZUGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5S/c1-6-27(33(29,30)24-16-7-19(4)25(17-24)26(28)31-5)22-12-8-20(9-13-22)21-10-14-23(15-11-21)32-18(2)3/h7-18H,6H2,1-5H3.
What are the key properties of methyl 5-[ethyl-[4-(4-propan-2-yloxyphenyl)phenyl]sulfamoyl]-2-methylbenzoate?
methyl 5-[ethyl-[4-(4-propan-2-yloxyphenyl)phenyl]sulfamoyl]-2-methylbenzoate has a molecular weight of 467.59 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[ethyl-[4-(4-propan-2-yloxyphenyl)phenyl]sulfamoyl]-2-methylbenzoate is sourced from PubChem (CID 69235120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).