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ZBWNACHZTNRNMW-UHFFFAOYSA-N

C22H22F2N4O5S — CID 126688386

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(difluoromethyl)-N-[1-(2-methylsulfonylethyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESCS(=O)(=O)CCn1c(NC(=O)c2cccc(C(F)F)c2)nc2cc(N3CCOCC3=O)ccc21
InChIInChI=1S/C22H22F2N4O5S/c1-34(31,32)10-8-28-18-6-5-16(27-7-9-33-13-19(27)29)12-17(18)25-22(28)26-21(30)15-4-2-3-14(11-15)20(23)24/h2-6,11-12,20H,7-10,13H2,1H3,(H,25,26,30)
InChIKeyZBWNACHZTNRNMW-UHFFFAOYSA-N
MW492.50 g/mol
LogP2.63
Rot. Bonds7

About ZBWNACHZTNRNMW-UHFFFAOYSA-N

ZBWNACHZTNRNMW-UHFFFAOYSA-N (PubChem CID 126688386) has the molecular formula C22H22F2N4O5S and a molecular weight of 492.50 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[1-(2-methylsulfonylethyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound NameZBWNACHZTNRNMW-UHFFFAOYSA-N
PubChem CID126688386
Molecular FormulaC22H22F2N4O5S
Molecular Weight492.50 g/mol
Exact Mass492.13
IUPAC Name3-(difluoromethyl)-N-[1-(2-methylsulfonylethyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESCS(=O)(=O)CCn1c(NC(=O)c2cccc(C(F)F)c2)nc2cc(N3CCOCC3=O)ccc21
InChIInChI=1S/C22H22F2N4O5S/c1-34(31,32)10-8-28-18-6-5-16(27-7-9-33-13-19(27)29)12-17(18)25-22(28)26-21(30)15-4-2-3-14(11-15)20(23)24/h2-6,11-12,20H,7-10,13H2,1H3,(H,25,26,30)
InChIKeyZBWNACHZTNRNMW-UHFFFAOYSA-N
XLogP2.63
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ZBWNACHZTNRNMW-UHFFFAOYSA-N?
The IUPAC name of ZBWNACHZTNRNMW-UHFFFAOYSA-N (CID 126688386) is 3-(difluoromethyl)-N-[1-(2-methylsulfonylethyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for ZBWNACHZTNRNMW-UHFFFAOYSA-N?
The canonical SMILES for ZBWNACHZTNRNMW-UHFFFAOYSA-N is CS(=O)(=O)CCn1c(NC(=O)c2cccc(C(F)F)c2)nc2cc(N3CCOCC3=O)ccc21.
What is the InChIKey of ZBWNACHZTNRNMW-UHFFFAOYSA-N?
The InChIKey is ZBWNACHZTNRNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O5S/c1-34(31,32)10-8-28-18-6-5-16(27-7-9-33-13-19(27)29)12-17(18)25-22(28)26-21(30)15-4-2-3-14(11-15)20(23)24/h2-6,11-12,20H,7-10,13H2,1H3,(H,25,26,30).
What are the key properties of ZBWNACHZTNRNMW-UHFFFAOYSA-N?
ZBWNACHZTNRNMW-UHFFFAOYSA-N has a molecular weight of 492.50 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ZBWNACHZTNRNMW-UHFFFAOYSA-N is sourced from PubChem (CID 126688386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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