5-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-3-carboxylic acid

C16H11F3N2O4S2 — CID 56556507

IUPAC5-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccc2)c1
InChIInChI=1S/C16H11F3N2O4S2/c17-16(18,19)11-3-4-13(21-5-1-2-6-21)12(8-11)20-27(24,25)14-7-10(9-26-14)15(22)23/h1-9,20H,(H,22,23)
InChIKeyHIAKRWWTRNCPSS-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.06
Rot. Bonds5

About 5-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-3-carboxylic acid

5-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-3-carboxylic acid (PubChem CID 56556507) has the molecular formula C16H11F3N2O4S2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 5-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-3-carboxylic acid
PubChem CID56556507
Molecular FormulaC16H11F3N2O4S2
Molecular Weight416.40 g/mol
Exact Mass416.01
IUPAC Name5-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccc2)c1
InChIInChI=1S/C16H11F3N2O4S2/c17-16(18,19)11-3-4-13(21-5-1-2-6-21)12(8-11)20-27(24,25)14-7-10(9-26-14)15(22)23/h1-9,20H,(H,22,23)
InChIKeyHIAKRWWTRNCPSS-UHFFFAOYSA-N
XLogP4.06
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_J(1)', 'substructure': 'N/A'}

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Related Compounds

4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271369
N-[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3780778
3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 45464518
4-(pyrrolidine-1-carbonyl)-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
CID 50777672
5-[[2-[(4-fluorophenyl)sulfonylamino]phenyl]sulfamoyl]thiophene-3-carboxylic acid
CID 25352849
5-[(4-fluoro-2-iodophenyl)sulfamoyl]thiophene-3-carboxylic acid
CID 79769700
5-[(2-nitrophenyl)sulfamoyl]thiophene-3-carboxylic acid
CID 43229117
5-[(2-bromo-5-methylphenyl)sulfamoyl]thiophene-3-carboxylic acid
CID 82705967
5-[(2-chloro-4-iodophenyl)sulfamoyl]thiophene-3-carboxylic acid
CID 39875545
5-[(4-bromo-2,3-dichlorophenyl)sulfamoyl]thiophene-3-carboxylic acid
CID 107787372
5-[(2-bromo-4-chlorophenyl)sulfamoyl]thiophene-3-carboxylic acid
CID 80970423
5-[(2-propan-2-yloxyphenyl)sulfamoyl]thiophene-3-carboxylic acid
CID 56795843

Frequently Asked Questions

What is the IUPAC name of 5-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-3-carboxylic acid (CID 56556507) is 5-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-3-carboxylic acid is O=C(O)c1csc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccc2)c1.
What is the InChIKey of 5-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-3-carboxylic acid?
The InChIKey is HIAKRWWTRNCPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O4S2/c17-16(18,19)11-3-4-13(21-5-1-2-6-21)12(8-11)20-27(24,25)14-7-10(9-26-14)15(22)23/h1-9,20H,(H,22,23).
What are the key properties of 5-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-3-carboxylic acid?
5-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-3-carboxylic acid has a molecular weight of 416.40 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 56556507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).