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

C19H29F3N2O5S — CID 155168043

IUPACmethyl 5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N(C)C)c(NCCCCCCCC(F)(F)F)cc1OC
InChIInChI=1S/C19H29F3N2O5S/c1-24(2)30(26,27)17-12-14(18(25)29-4)16(28-3)13-15(17)23-11-9-7-5-6-8-10-19(20,21)22/h12-13,23H,5-11H2,1-4H3
InChIKeyVNDIVQFJTDGYND-UHFFFAOYSA-N
MW454.51 g/mol
LogP4.05
Rot. Bonds12

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

methyl 5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate (PubChem CID 155168043) has the molecular formula C19H29F3N2O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is methyl 5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate
PubChem CID155168043
Molecular FormulaC19H29F3N2O5S
Molecular Weight454.51 g/mol
Exact Mass454.17
IUPAC Namemethyl 5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N(C)C)c(NCCCCCCCC(F)(F)F)cc1OC
InChIInChI=1S/C19H29F3N2O5S/c1-24(2)30(26,27)17-12-14(18(25)29-4)16(28-3)13-15(17)23-11-9-7-5-6-8-10-19(20,21)22/h12-13,23H,5-11H2,1-4H3
InChIKeyVNDIVQFJTDGYND-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

5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoic acid
CID 155168044
methyl 5-(dimethylsulfamoyl)-2-ethoxy-4-(8,8,8-trifluorooctylamino)benzoate
CID 155167999
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
methyl 5-(methylsulfamoyl)-2-(4,4,4-trifluorobutylamino)benzoate
CID 177315533
methyl 5-(dimethylsulfamoyl)-2,3,4-trifluorobenzoate
CID 12050375
methyl 5-chloro-2-methoxy-4-(propylamino)benzoate
CID 18322280
methyl 2,4-dimethoxy-5-sulfamoylbenzoate
CID 63840880
methyl 4-(2,3-dihydroxypropylamino)-5-ethylsulfonyl-2-methoxybenzoate
CID 168593933
methyl 5-(dimethylsulfamoyl)-4-fluoro-2-propylbenzoate
CID 22101466
dimethyl 4,5-bis(trifluoromethylsulfonyl)benzene-1,2-dicarboxylate
CID 2306785

Frequently Asked Questions

What is the IUPAC name of methyl 5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate?
The IUPAC name of methyl 5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate (CID 155168043) is methyl 5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate.
What is the SMILES notation for methyl 5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate?
The canonical SMILES for methyl 5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate is COC(=O)c1cc(S(=O)(=O)N(C)C)c(NCCCCCCCC(F)(F)F)cc1OC.
What is the InChIKey of methyl 5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate?
The InChIKey is VNDIVQFJTDGYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N2O5S/c1-24(2)30(26,27)17-12-14(18(25)29-4)16(28-3)13-15(17)23-11-9-7-5-6-8-10-19(20,21)22/h12-13,23H,5-11H2,1-4H3.
What are the key properties of methyl 5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate?
methyl 5-(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 5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate is sourced from PubChem (CID 155168043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).