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

C22H18ClF3N2O4S — CID 155271593

IUPACmethyl 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C(F)(F)F)c(Cl)cc2-n2cccc2)c1
InChIInChI=1S/C22H18ClF3N2O4S/c1-32-21(29)14-6-7-15(13-4-5-13)20(10-14)33(30,31)27-18-11-16(22(24,25)26)17(23)12-19(18)28-8-2-3-9-28/h2-3,6-13,27H,4-5H2,1H3
InChIKeyJCIZGNYCOJSXBQ-UHFFFAOYSA-N
MW498.91 g/mol
LogP5.61
Rot. Bonds6

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

methyl 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate (PubChem CID 155271593) has the molecular formula C22H18ClF3N2O4S and a molecular weight of 498.91 g/mol. Its IUPAC name is methyl 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
PubChem CID155271593
Molecular FormulaC22H18ClF3N2O4S
Molecular Weight498.91 g/mol
Exact Mass498.06
IUPAC Namemethyl 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C(F)(F)F)c(Cl)cc2-n2cccc2)c1
InChIInChI=1S/C22H18ClF3N2O4S/c1-32-21(29)14-6-7-15(13-4-5-13)20(10-14)33(30,31)27-18-11-16(22(24,25)26)17(23)12-19(18)28-8-2-3-9-28/h2-3,6-13,27H,4-5H2,1H3
InChIKeyJCIZGNYCOJSXBQ-UHFFFAOYSA-N
XLogP5.61
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.91
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate with MolForge

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Related Compounds

methyl 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]-4-cyclopropylbenzoate
CID 155271601
3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid
CID 155271253
methyl 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate
CID 155271393
4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271369
methyl 4-cyclopropyl-3-[[2-thiophen-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155718047
methyl 4-methyl-3-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 99600303
methyl 3-[[5-cyano-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
CID 150484718
methyl 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate
CID 2108537
methyl 3-[[4-chloro-2-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate
CID 17480007
methyl 3-[(2,5-dichlorophenyl)sulfamoyl]-4-fluorobenzoate
CID 95036267
methyl 3-[(3-chloro-2-methylphenyl)sulfamoyl]-4-methylbenzoate
CID 35507003
methyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 32917957

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate?
The IUPAC name of methyl 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate (CID 155271593) is methyl 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate.
What is the SMILES notation for methyl 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate?
The canonical SMILES for methyl 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate is COC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C(F)(F)F)c(Cl)cc2-n2cccc2)c1.
What is the InChIKey of methyl 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate?
The InChIKey is JCIZGNYCOJSXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O4S/c1-32-21(29)14-6-7-15(13-4-5-13)20(10-14)33(30,31)27-18-11-16(22(24,25)26)17(23)12-19(18)28-8-2-3-9-28/h2-3,6-13,27H,4-5H2,1H3.
What are the key properties of methyl 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate?
methyl 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate has a molecular weight of 498.91 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate is sourced from PubChem (CID 155271593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).