(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

C19H26F3N3O5S — CID 55644383

IUPAC(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C19H26F3N3O5S/c1-29-17-4-3-15(31(27,28)25-9-11-30-12-10-25)13-16(17)18(26)24-6-2-5-23(7-8-24)14-19(20,21)22/h3-4,13H,2,5-12,14H2,1H3
InChIKeyCOWMBQBLAXLDCN-UHFFFAOYSA-N
MW465.49 g/mol
LogP1.43
Rot. Bonds5

About (2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 55644383) has the molecular formula C19H26F3N3O5S and a molecular weight of 465.49 g/mol. Its IUPAC name is (2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
PubChem CID55644383
Molecular FormulaC19H26F3N3O5S
Molecular Weight465.49 g/mol
Exact Mass465.15
IUPAC Name(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C19H26F3N3O5S/c1-29-17-4-3-15(31(27,28)25-9-11-30-12-10-25)13-16(17)18(26)24-6-2-5-23(7-8-24)14-19(20,21)22/h3-4,13H,2,5-12,14H2,1H3
InChIKeyCOWMBQBLAXLDCN-UHFFFAOYSA-N
XLogP1.43
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918278
(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 27665354
[(2S)-2-ethyl-1,4-oxazepan-4-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone
CID 100693385
(3,5-dimethylpiperidin-1-yl)-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone
CID 51197836
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone
CID 9489943
(2-oxo-2-pyrrolidin-1-ylethyl) 2-methoxy-5-morpholin-4-ylsulfonylbenzoate
CID 8543760
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)methanone
CID 55929411
[(3R)-3-aminopyrrolidin-1-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone;hydrochloride
CID 119410371
(5-fluoro-2-methoxyphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31117130
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 35436399
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7964116
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55685298

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (CID 55644383) is (2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of (2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is COWMBQBLAXLDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O5S/c1-29-17-4-3-15(31(27,28)25-9-11-30-12-10-25)13-16(17)18(26)24-6-2-5-23(7-8-24)14-19(20,21)22/h3-4,13H,2,5-12,14H2,1H3.
What are the key properties of (2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 465.49 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55644383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).