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

C23H26FN3O4S — CID 55877063

IUPAC2-[(4-cyanophenyl)methylsulfonyl]-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]acetamide
SMILESCC1CN(c2ccc(CNC(=O)CS(=O)(=O)Cc3ccc(C#N)cc3)cc2F)CC(C)O1
InChIInChI=1S/C23H26FN3O4S/c1-16-12-27(13-17(2)31-16)22-8-7-20(9-21(22)24)11-26-23(28)15-32(29,30)14-19-5-3-18(10-25)4-6-19/h3-9,16-17H,11-15H2,1-2H3,(H,26,28)
InChIKeyMBHRWKVCGHULMA-UHFFFAOYSA-N
MW459.54 g/mol
LogP2.54
Rot. Bonds7

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

2-[(4-cyanophenyl)methylsulfonyl]-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]acetamide (PubChem CID 55877063) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfonyl]-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfonyl]-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]acetamide
PubChem CID55877063
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Name2-[(4-cyanophenyl)methylsulfonyl]-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]acetamide
SMILESCC1CN(c2ccc(CNC(=O)CS(=O)(=O)Cc3ccc(C#N)cc3)cc2F)CC(C)O1
InChIInChI=1S/C23H26FN3O4S/c1-16-12-27(13-17(2)31-16)22-8-7-20(9-21(22)24)11-26-23(28)15-32(29,30)14-19-5-3-18(10-25)4-6-19/h3-9,16-17H,11-15H2,1-2H3,(H,26,28)
InChIKeyMBHRWKVCGHULMA-UHFFFAOYSA-N
XLogP2.54
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfonyl]-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]acetamide?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfonyl]-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]acetamide (CID 55877063) is 2-[(4-cyanophenyl)methylsulfonyl]-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]acetamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfonyl]-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]acetamide?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfonyl]-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]acetamide is CC1CN(c2ccc(CNC(=O)CS(=O)(=O)Cc3ccc(C#N)cc3)cc2F)CC(C)O1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfonyl]-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]acetamide?
The InChIKey is MBHRWKVCGHULMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c1-16-12-27(13-17(2)31-16)22-8-7-20(9-21(22)24)11-26-23(28)15-32(29,30)14-19-5-3-18(10-25)4-6-19/h3-9,16-17H,11-15H2,1-2H3,(H,26,28).
What are the key properties of 2-[(4-cyanophenyl)methylsulfonyl]-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]acetamide?
2-[(4-cyanophenyl)methylsulfonyl]-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]acetamide has a molecular weight of 459.54 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfonyl]-N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]acetamide is sourced from PubChem (CID 55877063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).