methyl 5-(dimethylsulfamoyl)-2-ethoxy-4-(8,8,8-trifluorooctylamino)benzoate

C20H31F3N2O5S — CID 155167999

IUPACmethyl 5-(dimethylsulfamoyl)-2-ethoxy-4-(8,8,8-trifluorooctylamino)benzoate
SMILESCCOc1cc(NCCCCCCCC(F)(F)F)c(S(=O)(=O)N(C)C)cc1C(=O)OC
InChIInChI=1S/C20H31F3N2O5S/c1-5-30-17-14-16(24-12-10-8-6-7-9-11-20(21,22)23)18(31(27,28)25(2)3)13-15(17)19(26)29-4/h13-14,24H,5-12H2,1-4H3
InChIKeyJIIDAGDTIJWKHH-UHFFFAOYSA-N
MW468.54 g/mol
LogP4.44
Rot. Bonds13

About methyl 5-(dimethylsulfamoyl)-2-ethoxy-4-(8,8,8-trifluorooctylamino)benzoate

methyl 5-(dimethylsulfamoyl)-2-ethoxy-4-(8,8,8-trifluorooctylamino)benzoate (PubChem CID 155167999) has the molecular formula C20H31F3N2O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is methyl 5-(dimethylsulfamoyl)-2-ethoxy-4-(8,8,8-trifluorooctylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-(dimethylsulfamoyl)-2-ethoxy-4-(8,8,8-trifluorooctylamino)benzoate
PubChem CID155167999
Molecular FormulaC20H31F3N2O5S
Molecular Weight468.54 g/mol
Exact Mass468.19
IUPAC Namemethyl 5-(dimethylsulfamoyl)-2-ethoxy-4-(8,8,8-trifluorooctylamino)benzoate
SMILESCCOc1cc(NCCCCCCCC(F)(F)F)c(S(=O)(=O)N(C)C)cc1C(=O)OC
InChIInChI=1S/C20H31F3N2O5S/c1-5-30-17-14-16(24-12-10-8-6-7-9-11-20(21,22)23)18(31(27,28)25(2)3)13-15(17)19(26)29-4/h13-14,24H,5-12H2,1-4H3
InChIKeyJIIDAGDTIJWKHH-UHFFFAOYSA-N
XLogP4.44
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate
CID 155168043
5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoic acid
CID 155168044
2-chloro-5-(dimethylsulfamoyl)-4-(8,8,8-trifluorooctylamino)benzoic acid
CID 166635067
methyl 3-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate
CID 175695359
2-(dimethylsulfamoyl)-4-(6,6,6-trifluorohexylamino)benzoic acid
CID 175695524
ethyl 4-chloro-5-(dimethylsulfamoyl)-2-ethoxybenzoate
CID 68872377
methyl 5-(methylsulfamoyl)-2-(4,4,4-trifluorobutylamino)benzoate
CID 177315533
methyl 5-(dimethylsulfamoyl)-2,3,4-trifluorobenzoate
CID 12050375
methyl 5-(dimethylsulfamoyl)-4-fluoro-2-propylbenzoate
CID 22101466
ethyl 3-amino-4-(5,5,5-trifluoropentylamino)benzoate
CID 115521859
methyl 2-ethoxy-4-[3-(trifluoromethylsulfonyloxy)cyclobutyl]oxybenzoate
CID 156504148
methyl 4-ethoxy-2-methyl-5-methylsulfonylbenzoate
CID 15521418

Frequently Asked Questions

What is the IUPAC name of methyl 5-(dimethylsulfamoyl)-2-ethoxy-4-(8,8,8-trifluorooctylamino)benzoate?
The IUPAC name of methyl 5-(dimethylsulfamoyl)-2-ethoxy-4-(8,8,8-trifluorooctylamino)benzoate (CID 155167999) is methyl 5-(dimethylsulfamoyl)-2-ethoxy-4-(8,8,8-trifluorooctylamino)benzoate.
What is the SMILES notation for methyl 5-(dimethylsulfamoyl)-2-ethoxy-4-(8,8,8-trifluorooctylamino)benzoate?
The canonical SMILES for methyl 5-(dimethylsulfamoyl)-2-ethoxy-4-(8,8,8-trifluorooctylamino)benzoate is CCOc1cc(NCCCCCCCC(F)(F)F)c(S(=O)(=O)N(C)C)cc1C(=O)OC.
What is the InChIKey of methyl 5-(dimethylsulfamoyl)-2-ethoxy-4-(8,8,8-trifluorooctylamino)benzoate?
The InChIKey is JIIDAGDTIJWKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N2O5S/c1-5-30-17-14-16(24-12-10-8-6-7-9-11-20(21,22)23)18(31(27,28)25(2)3)13-15(17)19(26)29-4/h13-14,24H,5-12H2,1-4H3.
What are the key properties of methyl 5-(dimethylsulfamoyl)-2-ethoxy-4-(8,8,8-trifluorooctylamino)benzoate?
methyl 5-(dimethylsulfamoyl)-2-ethoxy-4-(8,8,8-trifluorooctylamino)benzoate has a molecular weight of 468.54 g/mol, XLogP of 4.44, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dimethylsulfamoyl)-2-ethoxy-4-(8,8,8-trifluorooctylamino)benzoate is sourced from PubChem (CID 155167999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).