methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoate

C24H23ClFNO5S — CID 69233929

IUPACmethyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoate
SMILESCCN(c1ccc(Oc2ccc(F)c(Cl)c2)cc1)S(=O)(=O)c1cc(C)c(C)c(C(=O)OC)c1
InChIInChI=1S/C24H23ClFNO5S/c1-5-27(33(29,30)20-12-15(2)16(3)21(14-20)24(28)31-4)17-6-8-18(9-7-17)32-19-10-11-23(26)22(25)13-19/h6-14H,5H2,1-4H3
InChIKeyQMTUDKJHZUFHQS-UHFFFAOYSA-N
MW491.97 g/mol
LogP5.89
Rot. Bonds7

About methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoate

methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoate (PubChem CID 69233929) has the molecular formula C24H23ClFNO5S and a molecular weight of 491.97 g/mol. Its IUPAC name is methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoate
PubChem CID69233929
Molecular FormulaC24H23ClFNO5S
Molecular Weight491.97 g/mol
Exact Mass491.10
IUPAC Namemethyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoate
SMILESCCN(c1ccc(Oc2ccc(F)c(Cl)c2)cc1)S(=O)(=O)c1cc(C)c(C)c(C(=O)OC)c1
InChIInChI=1S/C24H23ClFNO5S/c1-5-27(33(29,30)20-12-15(2)16(3)21(14-20)24(28)31-4)17-6-8-18(9-7-17)32-19-10-11-23(26)22(25)13-19/h6-14H,5H2,1-4H3
InChIKeyQMTUDKJHZUFHQS-UHFFFAOYSA-N
XLogP5.89
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.97
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoate with MolForge

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Related Compounds

methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2-ethylbenzoate
CID 69234078
methyl 5-[ethyl-(4-pyridin-4-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoate
CID 69236510
5-[ethyl-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfamoyl]-2,3-dimethylbenzoic acid
CID 69236555
methyl 5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]-2-methylbenzoate
CID 69235853
5-[ethyl-(4-pyridin-4-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoic acid
CID 69236155
methyl 5-[ethyl-[4-(4-methoxyphenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoate
CID 87746120
5-[ethyl-(4-pyridin-3-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoic acid
CID 69236581
methyl 2-ethyl-5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]benzoate
CID 69235608
5-[[4-[(2,3-difluorophenyl)methoxy]phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoic acid
CID 69236804
5-[2-[4-(3-chloro-4-fluorophenoxy)phenyl]ethylsulfamoyl]-2,3-dimethylbenzoic acid;molecular hydrogen
CID 159835447
methyl 5-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2,3-dimethylbenzoate
CID 69236040
3-chloro-N-ethyl-4-fluoro-N-(4-fluorophenyl)benzenesulfonamide
CID 28534252

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoate?
The IUPAC name of methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoate (CID 69233929) is methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoate.
What is the SMILES notation for methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoate?
The canonical SMILES for methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoate is CCN(c1ccc(Oc2ccc(F)c(Cl)c2)cc1)S(=O)(=O)c1cc(C)c(C)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoate?
The InChIKey is QMTUDKJHZUFHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFNO5S/c1-5-27(33(29,30)20-12-15(2)16(3)21(14-20)24(28)31-4)17-6-8-18(9-7-17)32-19-10-11-23(26)22(25)13-19/h6-14H,5H2,1-4H3.
What are the key properties of methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoate?
methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoate has a molecular weight of 491.97 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoate is sourced from PubChem (CID 69233929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).