3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide

C21H25FN2O4S — CID 42905156

IUPAC3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
SMILESCC1CN(S(=O)(=O)c2cccc(C(=O)N(C)Cc3ccc(F)cc3)c2)CC(C)O1
InChIInChI=1S/C21H25FN2O4S/c1-15-12-24(13-16(2)28-15)29(26,27)20-6-4-5-18(11-20)21(25)23(3)14-17-7-9-19(22)10-8-17/h4-11,15-16H,12-14H2,1-3H3
InChIKeyVNEJYYVJZHLNKD-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.90
Rot. Bonds5

About 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide

3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide (PubChem CID 42905156) has the molecular formula C21H25FN2O4S and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
PubChem CID42905156
Molecular FormulaC21H25FN2O4S
Molecular Weight420.51 g/mol
Exact Mass420.15
IUPAC Name3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
SMILESCC1CN(S(=O)(=O)c2cccc(C(=O)N(C)Cc3ccc(F)cc3)c2)CC(C)O1
InChIInChI=1S/C21H25FN2O4S/c1-15-12-24(13-16(2)28-15)29(26,27)20-6-4-5-18(11-20)21(25)23(3)14-17-7-9-19(22)10-8-17/h4-11,15-16H,12-14H2,1-3H3
InChIKeyVNEJYYVJZHLNKD-UHFFFAOYSA-N
XLogP2.90
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide?
The IUPAC name of 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide (CID 42905156) is 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide.
What is the SMILES notation for 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide?
The canonical SMILES for 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide is CC1CN(S(=O)(=O)c2cccc(C(=O)N(C)Cc3ccc(F)cc3)c2)CC(C)O1.
What is the InChIKey of 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide?
The InChIKey is VNEJYYVJZHLNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4S/c1-15-12-24(13-16(2)28-15)29(26,27)20-6-4-5-18(11-20)21(25)23(3)14-17-7-9-19(22)10-8-17/h4-11,15-16H,12-14H2,1-3H3.
What are the key properties of 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide?
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide has a molecular weight of 420.51 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide is sourced from PubChem (CID 42905156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).