2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetic acid

C27H26FN3O6S — CID 11599120

IUPAC2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetic acid
SMILESCCCc1nc2cc(N(CC3COc4ccccc4O3)S(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)O
InChIInChI=1S/C27H26FN3O6S/c1-2-5-26-29-22-14-19(10-13-23(22)30(26)16-27(32)33)31(38(34,35)21-11-8-18(28)9-12-21)15-20-17-36-24-6-3-4-7-25(24)37-20/h3-4,6-14,20H,2,5,15-17H2,1H3,(H,32,33)
InChIKeyHPAGSVOPYVUMSO-UHFFFAOYSA-N
MW539.59 g/mol
LogP4.25
Rot. Bonds9

About 2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetic acid

2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetic acid (PubChem CID 11599120) has the molecular formula C27H26FN3O6S and a molecular weight of 539.59 g/mol. Its IUPAC name is 2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetic acid
PubChem CID11599120
Molecular FormulaC27H26FN3O6S
Molecular Weight539.59 g/mol
Exact Mass539.15
IUPAC Name2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetic acid
SMILESCCCc1nc2cc(N(CC3COc4ccccc4O3)S(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)O
InChIInChI=1S/C27H26FN3O6S/c1-2-5-26-29-22-14-19(10-13-23(22)30(26)16-27(32)33)31(38(34,35)21-11-8-18(28)9-12-21)15-20-17-36-24-6-3-4-7-25(24)37-20/h3-4,6-14,20H,2,5,15-17H2,1H3,(H,32,33)
InChIKeyHPAGSVOPYVUMSO-UHFFFAOYSA-N
XLogP4.25
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetic acid 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-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetic acid (CID 11599120) is 2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetic acid is CCCc1nc2cc(N(CC3COc4ccccc4O3)S(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetic acid?
The InChIKey is HPAGSVOPYVUMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O6S/c1-2-5-26-29-22-14-19(10-13-23(22)30(26)16-27(32)33)31(38(34,35)21-11-8-18(28)9-12-21)15-20-17-36-24-6-3-4-7-25(24)37-20/h3-4,6-14,20H,2,5,15-17H2,1H3,(H,32,33).
What are the key properties of 2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetic acid?
2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetic acid has a molecular weight of 539.59 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 11599120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).