3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoic acid

C24H21F2N3O8S2 — CID 20786500

IUPAC3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoic acid
SMILESCOc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3n2S(=O)(=O)c2cc(C(=O)O)ccc2C)c1OC
InChIInChI=1S/C24H21F2N3O8S2/c1-13-4-5-14(22(30)31)10-20(13)39(33,34)29-18-11-15(37-23(25)26)6-7-16(18)28-24(29)38(32)12-17-21(36-3)19(35-2)8-9-27-17/h4-11,23H,12H2,1-3H3,(H,30,31)
InChIKeyLKDHZBIVUKCHKX-UHFFFAOYSA-N
MW581.58 g/mol
LogP3.60
Rot. Bonds10

About 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoic acid

3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoic acid (PubChem CID 20786500) has the molecular formula C24H21F2N3O8S2 and a molecular weight of 581.58 g/mol. Its IUPAC name is 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoic acid
PubChem CID20786500
Molecular FormulaC24H21F2N3O8S2
Molecular Weight581.58 g/mol
Exact Mass581.07
IUPAC Name3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoic acid
SMILESCOc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3n2S(=O)(=O)c2cc(C(=O)O)ccc2C)c1OC
InChIInChI=1S/C24H21F2N3O8S2/c1-13-4-5-14(22(30)31)10-20(13)39(33,34)29-18-11-15(37-23(25)26)6-7-16(18)28-24(29)38(32)12-17-21(36-3)19(35-2)8-9-27-17/h4-11,23H,12H2,1-3H3,(H,30,31)
InChIKeyLKDHZBIVUKCHKX-UHFFFAOYSA-N
XLogP3.60
TPSA146.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.58
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoic 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 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoic acid?
The IUPAC name of 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoic acid (CID 20786500) is 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoic acid.
What is the SMILES notation for 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoic acid?
The canonical SMILES for 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoic acid is COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3n2S(=O)(=O)c2cc(C(=O)O)ccc2C)c1OC.
What is the InChIKey of 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoic acid?
The InChIKey is LKDHZBIVUKCHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O8S2/c1-13-4-5-14(22(30)31)10-20(13)39(33,34)29-18-11-15(37-23(25)26)6-7-16(18)28-24(29)38(32)12-17-21(36-3)19(35-2)8-9-27-17/h4-11,23H,12H2,1-3H3,(H,30,31).
What are the key properties of 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoic acid?
3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoic acid has a molecular weight of 581.58 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-4-methylbenzoic acid is sourced from PubChem (CID 20786500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).