methyl 3-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate

C19H29F3N2O5S — CID 175695359

IUPACmethyl 3-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate
SMILESCOC(=O)c1ccc(NCCCCCCCC(F)(F)F)c(S(=O)(=O)N(C)C)c1OC
InChIInChI=1S/C19H29F3N2O5S/c1-24(2)30(26,27)17-15(11-10-14(16(17)28-3)18(25)29-4)23-13-9-7-5-6-8-12-19(20,21)22/h10-11,23H,5-9,12-13H2,1-4H3
InChIKeyIEKAQJZPHVJZTC-UHFFFAOYSA-N
MW454.51 g/mol
LogP4.05
Rot. Bonds12

About methyl 3-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate

methyl 3-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate (PubChem CID 175695359) has the molecular formula C19H29F3N2O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is methyl 3-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate
PubChem CID175695359
Molecular FormulaC19H29F3N2O5S
Molecular Weight454.51 g/mol
Exact Mass454.17
IUPAC Namemethyl 3-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate
SMILESCOC(=O)c1ccc(NCCCCCCCC(F)(F)F)c(S(=O)(=O)N(C)C)c1OC
InChIInChI=1S/C19H29F3N2O5S/c1-24(2)30(26,27)17-15(11-10-14(16(17)28-3)18(25)29-4)23-13-9-7-5-6-8-12-19(20,21)22/h10-11,23H,5-9,12-13H2,1-4H3
InChIKeyIEKAQJZPHVJZTC-UHFFFAOYSA-N
XLogP4.05
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.05
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
methyl 5-(dimethylsulfamoyl)-2-ethoxy-4-(8,8,8-trifluorooctylamino)benzoate
CID 155167999
5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoic acid
CID 155168044
2-(dimethylsulfamoyl)-4-(6,6,6-trifluorohexylamino)benzoic acid
CID 175695524
2-chloro-5-(dimethylsulfamoyl)-4-(8,8,8-trifluorooctylamino)benzoic acid
CID 166635067
methyl 5-(methylsulfamoyl)-2-(4,4,4-trifluorobutylamino)benzoate
CID 177315533
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
acetyl 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 88789824
5-(dimethylsulfamoyl)-2-(3-methoxypropylamino)benzoic acid
CID 60658564
ethyl 3-amino-4-(5,5,5-trifluoropentylamino)benzoate
CID 115521859
methyl 5-fluoro-2-(octylamino)benzoate
CID 43735445
5-amino-2-(5,5,5-trifluoropentylamino)benzoic acid
CID 115521856

Frequently Asked Questions

What is the IUPAC name of methyl 3-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate?
The IUPAC name of methyl 3-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate (CID 175695359) is methyl 3-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate.
What is the SMILES notation for methyl 3-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate?
The canonical SMILES for methyl 3-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate is COC(=O)c1ccc(NCCCCCCCC(F)(F)F)c(S(=O)(=O)N(C)C)c1OC.
What is the InChIKey of methyl 3-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate?
The InChIKey is IEKAQJZPHVJZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N2O5S/c1-24(2)30(26,27)17-15(11-10-14(16(17)28-3)18(25)29-4)23-13-9-7-5-6-8-12-19(20,21)22/h10-11,23H,5-9,12-13H2,1-4H3.
What are the key properties of methyl 3-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate?
methyl 3-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate has a molecular weight of 454.51 g/mol, XLogP of 4.05, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate is sourced from PubChem (CID 175695359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).