2-(2-cyanophenyl)sulfanyl-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]benzamide

C27H26FN3O2S — CID 55877562

IUPAC2-(2-cyanophenyl)sulfanyl-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]benzamide
SMILESCC1CN(c2ccc(CNC(=O)c3ccccc3Sc3ccccc3C#N)cc2F)CC(C)O1
InChIInChI=1S/C27H26FN3O2S/c1-18-16-31(17-19(2)33-18)24-12-11-20(13-23(24)28)15-30-27(32)22-8-4-6-10-26(22)34-25-9-5-3-7-21(25)14-29/h3-13,18-19H,15-17H2,1-2H3,(H,30,32)
InChIKeyOWWRTYYZQWBAAE-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.39
Rot. Bonds6

About 2-(2-cyanophenyl)sulfanyl-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]benzamide

2-(2-cyanophenyl)sulfanyl-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]benzamide (PubChem CID 55877562) has the molecular formula C27H26FN3O2S and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-(2-cyanophenyl)sulfanyl-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]benzamide.

Molecular Properties

Compound Name2-(2-cyanophenyl)sulfanyl-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]benzamide
PubChem CID55877562
Molecular FormulaC27H26FN3O2S
Molecular Weight475.59 g/mol
Exact Mass475.17
IUPAC Name2-(2-cyanophenyl)sulfanyl-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]benzamide
SMILESCC1CN(c2ccc(CNC(=O)c3ccccc3Sc3ccccc3C#N)cc2F)CC(C)O1
InChIInChI=1S/C27H26FN3O2S/c1-18-16-31(17-19(2)33-18)24-12-11-20(13-23(24)28)15-30-27(32)22-8-4-6-10-26(22)34-25-9-5-3-7-21(25)14-29/h3-13,18-19H,15-17H2,1-2H3,(H,30,32)
InChIKeyOWWRTYYZQWBAAE-UHFFFAOYSA-N
XLogP5.39
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanophenyl)sulfanyl-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]benzamide?
The IUPAC name of 2-(2-cyanophenyl)sulfanyl-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]benzamide (CID 55877562) is 2-(2-cyanophenyl)sulfanyl-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]benzamide.
What is the SMILES notation for 2-(2-cyanophenyl)sulfanyl-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]benzamide?
The canonical SMILES for 2-(2-cyanophenyl)sulfanyl-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]benzamide is CC1CN(c2ccc(CNC(=O)c3ccccc3Sc3ccccc3C#N)cc2F)CC(C)O1.
What is the InChIKey of 2-(2-cyanophenyl)sulfanyl-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]benzamide?
The InChIKey is OWWRTYYZQWBAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2S/c1-18-16-31(17-19(2)33-18)24-12-11-20(13-23(24)28)15-30-27(32)22-8-4-6-10-26(22)34-25-9-5-3-7-21(25)14-29/h3-13,18-19H,15-17H2,1-2H3,(H,30,32).
What are the key properties of 2-(2-cyanophenyl)sulfanyl-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]benzamide?
2-(2-cyanophenyl)sulfanyl-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]benzamide has a molecular weight of 475.59 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanophenyl)sulfanyl-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]benzamide is sourced from PubChem (CID 55877562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).