methyl 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate

C23H18FN3O4S — CID 155271832

IUPACmethyl 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C#N)ccc2-c2cccc(F)n2)c1
InChIInChI=1S/C23H18FN3O4S/c1-31-23(28)16-8-10-17(15-6-7-15)21(12-16)32(29,30)27-20-11-14(13-25)5-9-18(20)19-3-2-4-22(24)26-19/h2-5,8-12,15,27H,6-7H2,1H3
InChIKeyTXDFLXWVAIFTNX-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.22
Rot. Bonds6

About methyl 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate

methyl 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate (PubChem CID 155271832) has the molecular formula C23H18FN3O4S and a molecular weight of 451.48 g/mol. Its IUPAC name is methyl 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
PubChem CID155271832
Molecular FormulaC23H18FN3O4S
Molecular Weight451.48 g/mol
Exact Mass451.10
IUPAC Namemethyl 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C#N)ccc2-c2cccc(F)n2)c1
InChIInChI=1S/C23H18FN3O4S/c1-31-23(28)16-8-10-17(15-6-7-15)21(12-16)32(29,30)27-20-11-14(13-25)5-9-18(20)19-3-2-4-22(24)26-19/h2-5,8-12,15,27H,6-7H2,1H3
InChIKeyTXDFLXWVAIFTNX-UHFFFAOYSA-N
XLogP4.22
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate?
The IUPAC name of methyl 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate (CID 155271832) is methyl 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate.
What is the SMILES notation for methyl 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate?
The canonical SMILES for methyl 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate is COC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C#N)ccc2-c2cccc(F)n2)c1.
What is the InChIKey of methyl 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate?
The InChIKey is TXDFLXWVAIFTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O4S/c1-31-23(28)16-8-10-17(15-6-7-15)21(12-16)32(29,30)27-20-11-14(13-25)5-9-18(20)19-3-2-4-22(24)26-19/h2-5,8-12,15,27H,6-7H2,1H3.
What are the key properties of methyl 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate?
methyl 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate has a molecular weight of 451.48 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate is sourced from PubChem (CID 155271832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).