2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate

C25H27FN2O4S2 — CID 23285865

IUPAC2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate
SMILESCC(=O)OCCS(=O)(=O)Nc1ccc(C(C)c2cc(C)c(C(=S)c3ccc(C)cc3)[nH]2)c(F)c1
InChIInChI=1S/C25H27FN2O4S2/c1-15-5-7-19(8-6-15)25(33)24-16(2)13-23(27-24)17(3)21-10-9-20(14-22(21)26)28-34(30,31)12-11-32-18(4)29/h5-10,13-14,17,27-28H,11-12H2,1-4H3
InChIKeyBJFTXBDDWCUOOW-UHFFFAOYSA-N
MW502.63 g/mol
LogP4.99
Rot. Bonds9

About 2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate

2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate (PubChem CID 23285865) has the molecular formula C25H27FN2O4S2 and a molecular weight of 502.63 g/mol. Its IUPAC name is 2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate.

Molecular Properties

Compound Name2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate
PubChem CID23285865
Molecular FormulaC25H27FN2O4S2
Molecular Weight502.63 g/mol
Exact Mass502.14
IUPAC Name2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate
SMILESCC(=O)OCCS(=O)(=O)Nc1ccc(C(C)c2cc(C)c(C(=S)c3ccc(C)cc3)[nH]2)c(F)c1
InChIInChI=1S/C25H27FN2O4S2/c1-15-5-7-19(8-6-15)25(33)24-16(2)13-23(27-24)17(3)21-10-9-20(14-22(21)26)28-34(30,31)12-11-32-18(4)29/h5-10,13-14,17,27-28H,11-12H2,1-4H3
InChIKeyBJFTXBDDWCUOOW-UHFFFAOYSA-N
XLogP4.99
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.63
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate 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 2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate?
The IUPAC name of 2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate (CID 23285865) is 2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate.
What is the SMILES notation for 2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate?
The canonical SMILES for 2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate is CC(=O)OCCS(=O)(=O)Nc1ccc(C(C)c2cc(C)c(C(=S)c3ccc(C)cc3)[nH]2)c(F)c1.
What is the InChIKey of 2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate?
The InChIKey is BJFTXBDDWCUOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4S2/c1-15-5-7-19(8-6-15)25(33)24-16(2)13-23(27-24)17(3)21-10-9-20(14-22(21)26)28-34(30,31)12-11-32-18(4)29/h5-10,13-14,17,27-28H,11-12H2,1-4H3.
What are the key properties of 2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate?
2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate has a molecular weight of 502.63 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-4-[1-[4-methyl-5-(4-methylbenzenecarbothioyl)-1H-pyrrol-2-yl]ethyl]phenyl]sulfamoyl]ethyl acetate is sourced from PubChem (CID 23285865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).