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

C20H28F3N3O4S — CID 55850014

IUPAC[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)N3CCCN(CC(F)(F)F)CC3)cc2)CC(C)O1
InChIInChI=1S/C20H28F3N3O4S/c1-15-12-26(13-16(2)30-15)31(28,29)18-6-4-17(5-7-18)19(27)25-9-3-8-24(10-11-25)14-20(21,22)23/h4-7,15-16H,3,8-14H2,1-2H3
InChIKeyLIPWIUSIPJDGIL-UHFFFAOYSA-N
MW463.52 g/mol
LogP2.19
Rot. Bonds4

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

[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 55850014) has the molecular formula C20H28F3N3O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is [4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
PubChem CID55850014
Molecular FormulaC20H28F3N3O4S
Molecular Weight463.52 g/mol
Exact Mass463.18
IUPAC Name[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)N3CCCN(CC(F)(F)F)CC3)cc2)CC(C)O1
InChIInChI=1S/C20H28F3N3O4S/c1-15-12-26(13-16(2)30-15)31(28,29)18-6-4-17(5-7-18)19(27)25-9-3-8-24(10-11-25)14-20(21,22)23/h4-7,15-16H,3,8-14H2,1-2H3
InChIKeyLIPWIUSIPJDGIL-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

[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55685218
[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-pyrrolidin-1-ylmethanone
CID 2326492
[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 8764270
[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 55623150
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanone
CID 27841539
N-methyl-N-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55685299
(4-ethylpiperazin-1-yl)-[4-(2-methylmorpholin-4-yl)sulfonylphenyl]methanone
CID 110343773
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 2330606
[4-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55330456
azepan-1-yl-[4-(2-methylmorpholin-4-yl)sulfonylphenyl]methanone
CID 110343797
4-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]phenyl]benzenesulfonamide
CID 55644415
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 2332587

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (CID 55850014) is [4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is CC1CN(S(=O)(=O)c2ccc(C(=O)N3CCCN(CC(F)(F)F)CC3)cc2)CC(C)O1.
What is the InChIKey of [4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is LIPWIUSIPJDGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O4S/c1-15-12-26(13-16(2)30-15)31(28,29)18-6-4-17(5-7-18)19(27)25-9-3-8-24(10-11-25)14-20(21,22)23/h4-7,15-16H,3,8-14H2,1-2H3.
What are the key properties of [4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
[4-(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 [4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55850014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).