4-cyclopropyl-3-[2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid

C21H17F3N2O2S — CID 155279896

IUPAC4-cyclopropyl-3-[2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(SNc2cc(C(F)(F)F)ccc2-n2cccc2)c1
InChIInChI=1S/C21H17F3N2O2S/c22-21(23,24)15-6-8-18(26-9-1-2-10-26)17(12-15)25-29-19-11-14(20(27)28)5-7-16(19)13-3-4-13/h1-2,5-13,25H,3-4H2,(H,27,28)
InChIKeyAZMNGJOSXVBELE-UHFFFAOYSA-N
MW418.44 g/mol
LogP6.19
Rot. Bonds6

About 4-cyclopropyl-3-[2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid

4-cyclopropyl-3-[2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid (PubChem CID 155279896) has the molecular formula C21H17F3N2O2S and a molecular weight of 418.44 g/mol. Its IUPAC name is 4-cyclopropyl-3-[2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid
PubChem CID155279896
Molecular FormulaC21H17F3N2O2S
Molecular Weight418.44 g/mol
Exact Mass418.10
IUPAC Name4-cyclopropyl-3-[2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(SNc2cc(C(F)(F)F)ccc2-n2cccc2)c1
InChIInChI=1S/C21H17F3N2O2S/c22-21(23,24)15-6-8-18(26-9-1-2-10-26)17(12-15)25-29-19-11-14(20(27)28)5-7-16(19)13-3-4-13/h1-2,5-13,25H,3-4H2,(H,27,28)
InChIKeyAZMNGJOSXVBELE-UHFFFAOYSA-N
XLogP6.19
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid?
The IUPAC name of 4-cyclopropyl-3-[2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid (CID 155279896) is 4-cyclopropyl-3-[2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid is O=C(O)c1ccc(C2CC2)c(SNc2cc(C(F)(F)F)ccc2-n2cccc2)c1.
What is the InChIKey of 4-cyclopropyl-3-[2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid?
The InChIKey is AZMNGJOSXVBELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O2S/c22-21(23,24)15-6-8-18(26-9-1-2-10-26)17(12-15)25-29-19-11-14(20(27)28)5-7-16(19)13-3-4-13/h1-2,5-13,25H,3-4H2,(H,27,28).
What are the key properties of 4-cyclopropyl-3-[2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid?
4-cyclopropyl-3-[2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid has a molecular weight of 418.44 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[2-pyrrol-1-yl-5-(trifluoromethyl)anilino]sulfanylbenzoic acid is sourced from PubChem (CID 155279896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).