5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoic acid

C18H27F3N2O5S — CID 155168044

IUPAC5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoic acid
SMILESCOc1cc(NCCCCCCCC(F)(F)F)c(S(=O)(=O)N(C)C)cc1C(=O)O
InChIInChI=1S/C18H27F3N2O5S/c1-23(2)29(26,27)16-11-13(17(24)25)15(28-3)12-14(16)22-10-8-6-4-5-7-9-18(19,20)21/h11-12,22H,4-10H2,1-3H3,(H,24,25)
InChIKeyWMFXOROMJKWFBD-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.96
Rot. Bonds12

About 5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoic acid

5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoic acid (PubChem CID 155168044) has the molecular formula C18H27F3N2O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is 5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoic acid.

Molecular Properties

Compound Name5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoic acid
PubChem CID155168044
Molecular FormulaC18H27F3N2O5S
Molecular Weight440.48 g/mol
Exact Mass440.16
IUPAC Name5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoic acid
SMILESCOc1cc(NCCCCCCCC(F)(F)F)c(S(=O)(=O)N(C)C)cc1C(=O)O
InChIInChI=1S/C18H27F3N2O5S/c1-23(2)29(26,27)16-11-13(17(24)25)15(28-3)12-14(16)22-10-8-6-4-5-7-9-18(19,20)21/h11-12,22H,4-10H2,1-3H3,(H,24,25)
InChIKeyWMFXOROMJKWFBD-UHFFFAOYSA-N
XLogP3.96
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
2-chloro-5-(dimethylsulfamoyl)-4-(8,8,8-trifluorooctylamino)benzoic acid
CID 166635067
methyl 5-(dimethylsulfamoyl)-2-ethoxy-4-(8,8,8-trifluorooctylamino)benzoate
CID 155167999
2-(dimethylsulfamoyl)-4-(6,6,6-trifluorohexylamino)benzoic acid
CID 175695524
methyl 3-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoate
CID 175695359
2-(heptylamino)-4,5-dimethoxybenzoic acid
CID 82096479
5-amino-2-(5,5,5-trifluoropentylamino)benzoic acid
CID 115521856
2-methoxy-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
CID 115514455
2-amino-5-(5,5,5-trifluoropentylamino)benzoic acid
CID 115521860
2-methoxy-5-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
CID 63225957
4-bromo-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 114907470
5-(dimethylsulfamoyl)-2-(3-methoxypropylamino)benzoic acid
CID 60658564

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoic acid?
The IUPAC name of 5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoic acid (CID 155168044) is 5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoic acid.
What is the SMILES notation for 5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoic acid?
The canonical SMILES for 5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoic acid is COc1cc(NCCCCCCCC(F)(F)F)c(S(=O)(=O)N(C)C)cc1C(=O)O.
What is the InChIKey of 5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoic acid?
The InChIKey is WMFXOROMJKWFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N2O5S/c1-23(2)29(26,27)16-11-13(17(24)25)15(28-3)12-14(16)22-10-8-6-4-5-7-9-18(19,20)21/h11-12,22H,4-10H2,1-3H3,(H,24,25).
What are the key properties of 5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoic acid?
5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoic acid has a molecular weight of 440.48 g/mol, XLogP of 3.96, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylsulfamoyl)-2-methoxy-4-(8,8,8-trifluorooctylamino)benzoic acid is sourced from PubChem (CID 155168044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).