3-(difluoromethyl)-N-[1-(3-methylsulfonylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide

C23H24F2N4O5S — CID 126688620

IUPAC3-(difluoromethyl)-N-[1-(3-methylsulfonylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESCS(=O)(=O)CCCn1c(NC(=O)c2cccc(C(F)F)c2)nc2cc(N3CCOCC3=O)ccc21
InChIInChI=1S/C23H24F2N4O5S/c1-35(32,33)11-3-8-29-19-7-6-17(28-9-10-34-14-20(28)30)13-18(19)26-23(29)27-22(31)16-5-2-4-15(12-16)21(24)25/h2,4-7,12-13,21H,3,8-11,14H2,1H3,(H,26,27,31)
InChIKeyNOKIQZPETVINBF-UHFFFAOYSA-N
MW506.53 g/mol
LogP3.02
Rot. Bonds8

About 3-(difluoromethyl)-N-[1-(3-methylsulfonylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide

3-(difluoromethyl)-N-[1-(3-methylsulfonylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (PubChem CID 126688620) has the molecular formula C23H24F2N4O5S and a molecular weight of 506.53 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[1-(3-methylsulfonylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[1-(3-methylsulfonylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
PubChem CID126688620
Molecular FormulaC23H24F2N4O5S
Molecular Weight506.53 g/mol
Exact Mass506.14
IUPAC Name3-(difluoromethyl)-N-[1-(3-methylsulfonylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESCS(=O)(=O)CCCn1c(NC(=O)c2cccc(C(F)F)c2)nc2cc(N3CCOCC3=O)ccc21
InChIInChI=1S/C23H24F2N4O5S/c1-35(32,33)11-3-8-29-19-7-6-17(28-9-10-34-14-20(28)30)13-18(19)26-23(29)27-22(31)16-5-2-4-15(12-16)21(24)25/h2,4-7,12-13,21H,3,8-11,14H2,1H3,(H,26,27,31)
InChIKeyNOKIQZPETVINBF-UHFFFAOYSA-N
XLogP3.02
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[1-(3-methylsulfonylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[1-(3-methylsulfonylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (CID 126688620) is 3-(difluoromethyl)-N-[1-(3-methylsulfonylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[1-(3-methylsulfonylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[1-(3-methylsulfonylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is CS(=O)(=O)CCCn1c(NC(=O)c2cccc(C(F)F)c2)nc2cc(N3CCOCC3=O)ccc21.
What is the InChIKey of 3-(difluoromethyl)-N-[1-(3-methylsulfonylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The InChIKey is NOKIQZPETVINBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O5S/c1-35(32,33)11-3-8-29-19-7-6-17(28-9-10-34-14-20(28)30)13-18(19)26-23(29)27-22(31)16-5-2-4-15(12-16)21(24)25/h2,4-7,12-13,21H,3,8-11,14H2,1H3,(H,26,27,31).
What are the key properties of 3-(difluoromethyl)-N-[1-(3-methylsulfonylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
3-(difluoromethyl)-N-[1-(3-methylsulfonylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide has a molecular weight of 506.53 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[1-(3-methylsulfonylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 126688620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).