2-[cyclopent-3-en-1-yl(methyl)amino]-5-sulfamoyl-4-(trifluoromethyl)benzoic acid

C14H15F3N2O4S — CID 154350671

IUPAC2-[cyclopent-3-en-1-yl(methyl)amino]-5-sulfamoyl-4-(trifluoromethyl)benzoic acid
SMILESCN(c1cc(C(F)(F)F)c(S(N)(=O)=O)cc1C(=O)O)C1CC=CC1
InChIInChI=1S/C14H15F3N2O4S/c1-19(8-4-2-3-5-8)11-7-10(14(15,16)17)12(24(18,22)23)6-9(11)13(20)21/h2-3,6-8H,4-5H2,1H3,(H,20,21)(H2,18,22,23)
InChIKeyNUNKCDONHJUKBV-UHFFFAOYSA-N
MW364.35 g/mol
LogP2.21
Rot. Bonds4

About 2-[cyclopent-3-en-1-yl(methyl)amino]-5-sulfamoyl-4-(trifluoromethyl)benzoic acid

2-[cyclopent-3-en-1-yl(methyl)amino]-5-sulfamoyl-4-(trifluoromethyl)benzoic acid (PubChem CID 154350671) has the molecular formula C14H15F3N2O4S and a molecular weight of 364.35 g/mol. Its IUPAC name is 2-[cyclopent-3-en-1-yl(methyl)amino]-5-sulfamoyl-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[cyclopent-3-en-1-yl(methyl)amino]-5-sulfamoyl-4-(trifluoromethyl)benzoic acid
PubChem CID154350671
Molecular FormulaC14H15F3N2O4S
Molecular Weight364.35 g/mol
Exact Mass364.07
IUPAC Name2-[cyclopent-3-en-1-yl(methyl)amino]-5-sulfamoyl-4-(trifluoromethyl)benzoic acid
SMILESCN(c1cc(C(F)(F)F)c(S(N)(=O)=O)cc1C(=O)O)C1CC=CC1
InChIInChI=1S/C14H15F3N2O4S/c1-19(8-4-2-3-5-8)11-7-10(14(15,16)17)12(24(18,22)23)6-9(11)13(20)21/h2-3,6-8H,4-5H2,1H3,(H,20,21)(H2,18,22,23)
InChIKeyNUNKCDONHJUKBV-UHFFFAOYSA-N
XLogP2.21
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-5-sulfamoyl-4-(trifluoromethyl)benzoic acid
CID 154136746
4-fluoro-5-sulfamoyl-2-(trifluoromethyl)benzoic acid
CID 22101420
2-(cyclohexylmethylamino)-5-sulfamoyl-4-(trifluoromethyl)benzoic acid
CID 154253668
(2S)-2-[4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid
CID 122049439
4-ethyl-2,5-bis(trifluoromethyl)benzenesulfonamide
CID 119003631
3-[N-methyl-4-sulfamoyl-3-(trifluoromethyl)anilino]propanoic acid
CID 122059447
2-(2-morpholin-4-ylethylamino)-5-sulfamoyl-4-(trifluoromethyl)benzoic acid
CID 154304142
5-methyl-2,4-bis(trifluoromethyl)benzenesulfonamide
CID 119007924
2-chloro-5-(methylsulfamoyl)-4-(trifluoromethyl)benzoic acid
CID 154231211
N-[2-methyl-4-sulfamoyl-5-(trifluoromethyl)phenyl]acetamide
CID 154143738
4-(trifluoromethyl)benzene-1,3-disulfonamide
CID 154218249
4-amino-5-sulfamoyl-2-(trifluoromethyl)benzenesulfonic acid
CID 174929186

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopent-3-en-1-yl(methyl)amino]-5-sulfamoyl-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[cyclopent-3-en-1-yl(methyl)amino]-5-sulfamoyl-4-(trifluoromethyl)benzoic acid (CID 154350671) is 2-[cyclopent-3-en-1-yl(methyl)amino]-5-sulfamoyl-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[cyclopent-3-en-1-yl(methyl)amino]-5-sulfamoyl-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[cyclopent-3-en-1-yl(methyl)amino]-5-sulfamoyl-4-(trifluoromethyl)benzoic acid is CN(c1cc(C(F)(F)F)c(S(N)(=O)=O)cc1C(=O)O)C1CC=CC1.
What is the InChIKey of 2-[cyclopent-3-en-1-yl(methyl)amino]-5-sulfamoyl-4-(trifluoromethyl)benzoic acid?
The InChIKey is NUNKCDONHJUKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O4S/c1-19(8-4-2-3-5-8)11-7-10(14(15,16)17)12(24(18,22)23)6-9(11)13(20)21/h2-3,6-8H,4-5H2,1H3,(H,20,21)(H2,18,22,23).
What are the key properties of 2-[cyclopent-3-en-1-yl(methyl)amino]-5-sulfamoyl-4-(trifluoromethyl)benzoic acid?
2-[cyclopent-3-en-1-yl(methyl)amino]-5-sulfamoyl-4-(trifluoromethyl)benzoic acid has a molecular weight of 364.35 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopent-3-en-1-yl(methyl)amino]-5-sulfamoyl-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 154350671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).