propan-2-yl 4-[[2-(3-chloro-4-fluoroanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate

C23H20ClFN4O4S — CID 90217063

IUPACpropan-2-yl 4-[[2-(3-chloro-4-fluoroanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate
SMILESCC(C)OC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(Nc4ccc(F)c(Cl)c4)[nH]c3c2)cc1
InChIInChI=1S/C23H20ClFN4O4S/c1-13(2)33-22(30)14-3-5-15(6-4-14)29-34(31,32)17-8-10-20-21(12-17)28-23(27-20)26-16-7-9-19(25)18(24)11-16/h3-13,29H,1-2H3,(H2,26,27,28)
InChIKeyQDYDPAPAJSLRIM-UHFFFAOYSA-N
MW502.96 g/mol
LogP5.47
Rot. Bonds7

About propan-2-yl 4-[[2-(3-chloro-4-fluoroanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate

propan-2-yl 4-[[2-(3-chloro-4-fluoroanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate (PubChem CID 90217063) has the molecular formula C23H20ClFN4O4S and a molecular weight of 502.96 g/mol. Its IUPAC name is propan-2-yl 4-[[2-(3-chloro-4-fluoroanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-(3-chloro-4-fluoroanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate
PubChem CID90217063
Molecular FormulaC23H20ClFN4O4S
Molecular Weight502.96 g/mol
Exact Mass502.09
IUPAC Namepropan-2-yl 4-[[2-(3-chloro-4-fluoroanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate
SMILESCC(C)OC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(Nc4ccc(F)c(Cl)c4)[nH]c3c2)cc1
InChIInChI=1S/C23H20ClFN4O4S/c1-13(2)33-22(30)14-3-5-15(6-4-14)29-34(31,32)17-8-10-20-21(12-17)28-23(27-20)26-16-7-9-19(25)18(24)11-16/h3-13,29H,1-2H3,(H2,26,27,28)
InChIKeyQDYDPAPAJSLRIM-UHFFFAOYSA-N
XLogP5.47
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.96
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 4-[[2-(3-chloro-4-fluoroanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

propan-2-yl 4-[[2-(4-acetylanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate
CID 90217175
propan-2-yl 4-[[2-(3,5-dimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate
CID 90216841
propan-2-yl 4-[[2-(3,4,5-trimethoxyanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate
CID 90217110
propan-2-yl 4-[[2-[4-[(dimethylamino)methyl]phenyl]-3H-benzimidazol-5-yl]sulfonylamino]benzoate
CID 90217003
propan-2-yl 3-[(4-chlorophenyl)sulfamoyl]benzoate
CID 43056299
methyl 4-[[4-[(3-chloro-4-fluorophenyl)sulfonylamino]benzoyl]amino]benzoate
CID 43000828
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2373481
propan-2-yl 4-[(4-acetylphenyl)sulfonylamino]benzoate
CID 7938904
N-(3-chloro-4-fluorophenyl)-3H-benzimidazole-5-sulfonamide
CID 110760029
3-[(3-chloro-4-fluorophenyl)sulfamoyl]-N-propan-2-ylbenzamide
CID 109062198
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2371702
propan-2-yl 4-[[4-(1-hydroxyethyl)phenyl]sulfonylamino]benzoate
CID 71898733

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-(3-chloro-4-fluoroanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-(3-chloro-4-fluoroanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate (CID 90217063) is propan-2-yl 4-[[2-(3-chloro-4-fluoroanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-(3-chloro-4-fluoroanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-(3-chloro-4-fluoroanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate is CC(C)OC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(Nc4ccc(F)c(Cl)c4)[nH]c3c2)cc1.
What is the InChIKey of propan-2-yl 4-[[2-(3-chloro-4-fluoroanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate?
The InChIKey is QDYDPAPAJSLRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O4S/c1-13(2)33-22(30)14-3-5-15(6-4-14)29-34(31,32)17-8-10-20-21(12-17)28-23(27-20)26-16-7-9-19(25)18(24)11-16/h3-13,29H,1-2H3,(H2,26,27,28).
What are the key properties of propan-2-yl 4-[[2-(3-chloro-4-fluoroanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate?
propan-2-yl 4-[[2-(3-chloro-4-fluoroanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate has a molecular weight of 502.96 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-(3-chloro-4-fluoroanilino)-3H-benzimidazol-5-yl]sulfonylamino]benzoate is sourced from PubChem (CID 90217063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).