[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

C20H28F3N3O4S — CID 55685218

IUPAC[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESCC1CN(S(=O)(=O)c2cccc(C(=O)N3CCCN(CC(F)(F)F)CC3)c2)CC(C)O1
InChIInChI=1S/C20H28F3N3O4S/c1-15-12-26(13-16(2)30-15)31(28,29)18-6-3-5-17(11-18)19(27)25-8-4-7-24(9-10-25)14-20(21,22)23/h3,5-6,11,15-16H,4,7-10,12-14H2,1-2H3
InChIKeyHEYULHPURKVRDQ-UHFFFAOYSA-N
MW463.52 g/mol
LogP2.19
Rot. Bonds4

About [3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 55685218) has the molecular formula C20H28F3N3O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is [3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
PubChem CID55685218
Molecular FormulaC20H28F3N3O4S
Molecular Weight463.52 g/mol
Exact Mass463.18
IUPAC Name[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESCC1CN(S(=O)(=O)c2cccc(C(=O)N3CCCN(CC(F)(F)F)CC3)c2)CC(C)O1
InChIInChI=1S/C20H28F3N3O4S/c1-15-12-26(13-16(2)30-15)31(28,29)18-6-3-5-17(11-18)19(27)25-8-4-7-24(9-10-25)14-20(21,22)23/h3,5-6,11,15-16H,4,7-10,12-14H2,1-2H3
InChIKeyHEYULHPURKVRDQ-UHFFFAOYSA-N
XLogP2.19
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55850014
[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 43001978
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608
1-[4-[4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 97289180
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112799545
[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-(3-methylpiperazin-1-yl)methanone
CID 119579187
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 46441181
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 2326568
1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one
CID 60872098
[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-pyrrolidin-1-ylmethanone
CID 2326492
(2-oxo-2-piperidin-1-ylethyl) 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661178
[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (CID 55685218) is [3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is CC1CN(S(=O)(=O)c2cccc(C(=O)N3CCCN(CC(F)(F)F)CC3)c2)CC(C)O1.
What is the InChIKey of [3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is HEYULHPURKVRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O4S/c1-15-12-26(13-16(2)30-15)31(28,29)18-6-3-5-17(11-18)19(27)25-8-4-7-24(9-10-25)14-20(21,22)23/h3,5-6,11,15-16H,4,7-10,12-14H2,1-2H3.
What are the key properties of [3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 463.52 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55685218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).