4-(3-cyclopropylprop-2-enylsulfamoyl)-2-(trifluoromethyl)benzoic acid

C14H14F3NO4S — CID 154805576

IUPAC4-(3-cyclopropylprop-2-enylsulfamoyl)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCC=CC2CC2)cc1C(F)(F)F
InChIInChI=1S/C14H14F3NO4S/c15-14(16,17)12-8-10(5-6-11(12)13(19)20)23(21,22)18-7-1-2-9-3-4-9/h1-2,5-6,8-9,18H,3-4,7H2,(H,19,20)
InChIKeyFRBFGQMZJYZINA-UHFFFAOYSA-N
MW349.33 g/mol
LogP2.65
Rot. Bonds6

About 4-(3-cyclopropylprop-2-enylsulfamoyl)-2-(trifluoromethyl)benzoic acid

4-(3-cyclopropylprop-2-enylsulfamoyl)-2-(trifluoromethyl)benzoic acid (PubChem CID 154805576) has the molecular formula C14H14F3NO4S and a molecular weight of 349.33 g/mol. Its IUPAC name is 4-(3-cyclopropylprop-2-enylsulfamoyl)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(3-cyclopropylprop-2-enylsulfamoyl)-2-(trifluoromethyl)benzoic acid
PubChem CID154805576
Molecular FormulaC14H14F3NO4S
Molecular Weight349.33 g/mol
Exact Mass349.06
IUPAC Name4-(3-cyclopropylprop-2-enylsulfamoyl)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCC=CC2CC2)cc1C(F)(F)F
InChIInChI=1S/C14H14F3NO4S/c15-14(16,17)12-8-10(5-6-11(12)13(19)20)23(21,22)18-7-1-2-9-3-4-9/h1-2,5-6,8-9,18H,3-4,7H2,(H,19,20)
InChIKeyFRBFGQMZJYZINA-UHFFFAOYSA-N
XLogP2.65
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclopropylsulfamoyl)-2-(trifluoromethyl)benzoic acid
CID 68756811
4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-2-(trifluoromethyl)benzoic acid
CID 167954773
4-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)benzoic acid
CID 167755952
4-chloro-N-[2-(cyclopropylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 62665527
4-[methyl(oxolan-3-yl)sulfamoyl]-2-(trifluoromethyl)benzoic acid
CID 138001320
4-(cyclohexylamino)-2-(trifluoromethyl)benzoic acid
CID 62711963
2-bromo-4-(2,2-difluoropropylsulfamoyl)benzoic acid
CID 146130947
4-(2-sulfamoylethylamino)-2-(trifluoromethyl)benzoic acid
CID 62711833
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701
4-chloro-N-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-3-(trifluoromethyl)benzenesulfonamide
CID 78838120
4-chloro-N-[3-oxo-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55519244
2-[3-[[(E)-3-cyclopropylprop-2-enyl]sulfamoyl]-2,4,6-trimethylphenyl]acetic acid
CID 139000314

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopropylprop-2-enylsulfamoyl)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(3-cyclopropylprop-2-enylsulfamoyl)-2-(trifluoromethyl)benzoic acid (CID 154805576) is 4-(3-cyclopropylprop-2-enylsulfamoyl)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(3-cyclopropylprop-2-enylsulfamoyl)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(3-cyclopropylprop-2-enylsulfamoyl)-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)NCC=CC2CC2)cc1C(F)(F)F.
What is the InChIKey of 4-(3-cyclopropylprop-2-enylsulfamoyl)-2-(trifluoromethyl)benzoic acid?
The InChIKey is FRBFGQMZJYZINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO4S/c15-14(16,17)12-8-10(5-6-11(12)13(19)20)23(21,22)18-7-1-2-9-3-4-9/h1-2,5-6,8-9,18H,3-4,7H2,(H,19,20).
What are the key properties of 4-(3-cyclopropylprop-2-enylsulfamoyl)-2-(trifluoromethyl)benzoic acid?
4-(3-cyclopropylprop-2-enylsulfamoyl)-2-(trifluoromethyl)benzoic acid has a molecular weight of 349.33 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopropylprop-2-enylsulfamoyl)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 154805576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).