methyl 5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoate

C23H21F2NO5S — CID 11959212

IUPACmethyl 5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NCCc2ccc(Oc3ccc(F)c(F)c3)cc2)ccc1C
InChIInChI=1S/C23H21F2NO5S/c1-15-3-9-19(14-20(15)23(27)30-2)32(28,29)26-12-11-16-4-6-17(7-5-16)31-18-8-10-21(24)22(25)13-18/h3-10,13-14,26H,11-12H2,1-2H3
InChIKeyNAIHTYFEBSWKLC-UHFFFAOYSA-N
MW461.49 g/mol
LogP4.37
Rot. Bonds8

About methyl 5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoate

methyl 5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoate (PubChem CID 11959212) has the molecular formula C23H21F2NO5S and a molecular weight of 461.49 g/mol. Its IUPAC name is methyl 5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoate
PubChem CID11959212
Molecular FormulaC23H21F2NO5S
Molecular Weight461.49 g/mol
Exact Mass461.11
IUPAC Namemethyl 5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NCCc2ccc(Oc3ccc(F)c(F)c3)cc2)ccc1C
InChIInChI=1S/C23H21F2NO5S/c1-15-3-9-19(14-20(15)23(27)30-2)32(28,29)26-12-11-16-4-6-17(7-5-16)31-18-8-10-21(24)22(25)13-18/h3-10,13-14,26H,11-12H2,1-2H3
InChIKeyNAIHTYFEBSWKLC-UHFFFAOYSA-N
XLogP4.37
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-[4-(4-fluoro-3-methylphenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoic acid
CID 11655168
5-[2-[4-(3-chloro-4-fluorophenoxy)phenyl]ethylsulfamoyl]-2,3-dimethylbenzoic acid;molecular hydrogen
CID 159835447
methyl 2-methyl-5-(propylsulfamoyl)benzoate
CID 95970856
methyl 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoate
CID 143522381
methyl 5-[2-[4-(1,2-dihydropyridin-4-yloxy)phenyl]ethylsulfamoyl]-2-ethylbenzoate
CID 163705985
4-fluoro-3-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 7314460
N-[2-(3,4-difluorophenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 113102526
4-methoxy-N-[2-(4-methoxyphenyl)ethyl]-3-methylbenzenesulfonamide
CID 848320
methyl 5-[2-(2-methoxyethylamino)ethylsulfamoyl]-2-methylbenzoate
CID 120717694
N-(2,5-dimethoxyphenyl)-2-fluoro-5-(2-phenylethylsulfamoyl)benzamide
CID 4609696
N-(5-chloro-2-methoxyphenyl)-5-[2-(4-chlorophenyl)ethylsulfamoyl]-2-fluorobenzamide
CID 4611034
methyl 5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]-2-methylbenzoate
CID 69235853

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoate?
The IUPAC name of methyl 5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoate (CID 11959212) is methyl 5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoate?
The canonical SMILES for methyl 5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoate is COC(=O)c1cc(S(=O)(=O)NCCc2ccc(Oc3ccc(F)c(F)c3)cc2)ccc1C.
What is the InChIKey of methyl 5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoate?
The InChIKey is NAIHTYFEBSWKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO5S/c1-15-3-9-19(14-20(15)23(27)30-2)32(28,29)26-12-11-16-4-6-17(7-5-16)31-18-8-10-21(24)22(25)13-18/h3-10,13-14,26H,11-12H2,1-2H3.
What are the key properties of methyl 5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoate?
methyl 5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoate has a molecular weight of 461.49 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoate is sourced from PubChem (CID 11959212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).