3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid

C21H16ClF3N2O4S — CID 155271206

IUPAC3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C(F)(F)F)c(Cl)cc2-n2cccc2)c1
InChIInChI=1S/C21H16ClF3N2O4S/c22-16-11-18(27-7-1-2-8-27)17(10-15(16)21(23,24)25)26-32(30,31)19-9-13(20(28)29)5-6-14(19)12-3-4-12/h1-2,5-12,26H,3-4H2,(H,28,29)
InChIKeyOVIUELOUJWAAQW-UHFFFAOYSA-N
MW484.88 g/mol
LogP5.53
Rot. Bonds6

About 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid

3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid (PubChem CID 155271206) has the molecular formula C21H16ClF3N2O4S and a molecular weight of 484.88 g/mol. Its IUPAC name is 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
PubChem CID155271206
Molecular FormulaC21H16ClF3N2O4S
Molecular Weight484.88 g/mol
Exact Mass484.05
IUPAC Name3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C(F)(F)F)c(Cl)cc2-n2cccc2)c1
InChIInChI=1S/C21H16ClF3N2O4S/c22-16-11-18(27-7-1-2-8-27)17(10-15(16)21(23,24)25)26-32(30,31)19-9-13(20(28)29)5-6-14(19)12-3-4-12/h1-2,5-12,26H,3-4H2,(H,28,29)
InChIKeyOVIUELOUJWAAQW-UHFFFAOYSA-N
XLogP5.53
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.88
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid (CID 155271206) is 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid is O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C(F)(F)F)c(Cl)cc2-n2cccc2)c1.
What is the InChIKey of 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The InChIKey is OVIUELOUJWAAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O4S/c22-16-11-18(27-7-1-2-8-27)17(10-15(16)21(23,24)25)26-32(30,31)19-9-13(20(28)29)5-6-14(19)12-3-4-12/h1-2,5-12,26H,3-4H2,(H,28,29).
What are the key properties of 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid has a molecular weight of 484.88 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 155271206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).