N-[(4-cyanophenyl)methyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide

C23H24F3N3O4S — CID 55769687

IUPACN-[(4-cyanophenyl)methyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)N(Cc3ccc(C#N)cc3)CC(F)(F)F)cc2)CC(C)O1
InChIInChI=1S/C23H24F3N3O4S/c1-16-12-29(13-17(2)33-16)34(31,32)21-9-7-20(8-10-21)22(30)28(15-23(24,25)26)14-19-5-3-18(11-27)4-6-19/h3-10,16-17H,12-15H2,1-2H3
InChIKeyGKDJOTNIHONHKT-UHFFFAOYSA-N
MW495.52 g/mol
LogP3.56
Rot. Bonds6

About N-[(4-cyanophenyl)methyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide

N-[(4-cyanophenyl)methyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 55769687) has the molecular formula C23H24F3N3O4S and a molecular weight of 495.52 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID55769687
Molecular FormulaC23H24F3N3O4S
Molecular Weight495.52 g/mol
Exact Mass495.14
IUPAC NameN-[(4-cyanophenyl)methyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)N(Cc3ccc(C#N)cc3)CC(F)(F)F)cc2)CC(C)O1
InChIInChI=1S/C23H24F3N3O4S/c1-16-12-29(13-17(2)33-16)34(31,32)21-9-7-20(8-10-21)22(30)28(15-23(24,25)26)14-19-5-3-18(11-27)4-6-19/h3-10,16-17H,12-15H2,1-2H3
InChIKeyGKDJOTNIHONHKT-UHFFFAOYSA-N
XLogP3.56
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-cyanophenyl)methyl-methylamino]-N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]acetamide
CID 55628504
N-[(4-cyanophenyl)methyl]-4-methyl-3-morpholin-4-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55993802
N-[(4-cyanophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55769720
N-[(4-cyanophenyl)methyl]-3-(2-methylpiperidin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55993419
N-(cyclopropylmethyl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-propylbenzamide
CID 78785878
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]benzamide
CID 97354391
(2S)-N-[(4-cyanophenyl)methyl]-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)propanamide
CID 95625138
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 51960164
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2049567
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(4-fluorophenyl)methyl]benzamide
CID 4810896
N-butyl-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-methylbenzamide
CID 51222796
N-cyclopentyl-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-methylbenzamide
CID 51268305

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide (CID 55769687) is N-[(4-cyanophenyl)methyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide is CC1CN(S(=O)(=O)c2ccc(C(=O)N(Cc3ccc(C#N)cc3)CC(F)(F)F)cc2)CC(C)O1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is GKDJOTNIHONHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O4S/c1-16-12-29(13-17(2)33-16)34(31,32)21-9-7-20(8-10-21)22(30)28(15-23(24,25)26)14-19-5-3-18(11-27)4-6-19/h3-10,16-17H,12-15H2,1-2H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide?
N-[(4-cyanophenyl)methyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 495.52 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 55769687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).