[4-(4-ethylphenyl)sulfonyl-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-morpholin-4-ylmethanone

C23H28N2O5S — CID 171143379

IUPAC[4-(4-ethylphenyl)sulfonyl-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-morpholin-4-ylmethanone
SMILESCCc1ccc(S(=O)(=O)N2Cc3cc(C(=O)N4CCOCC4)ccc3OCC2C)cc1
InChIInChI=1S/C23H28N2O5S/c1-3-18-4-7-21(8-5-18)31(27,28)25-15-20-14-19(6-9-22(20)30-16-17(25)2)23(26)24-10-12-29-13-11-24/h4-9,14,17H,3,10-13,15-16H2,1-2H3
InChIKeyXWOCULXKUKJELM-UHFFFAOYSA-N
MW444.55 g/mol
LogP2.69
Rot. Bonds4

About [4-(4-ethylphenyl)sulfonyl-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-morpholin-4-ylmethanone

[4-(4-ethylphenyl)sulfonyl-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-morpholin-4-ylmethanone (PubChem CID 171143379) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is [4-(4-ethylphenyl)sulfonyl-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-(4-ethylphenyl)sulfonyl-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-morpholin-4-ylmethanone
PubChem CID171143379
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name[4-(4-ethylphenyl)sulfonyl-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-morpholin-4-ylmethanone
SMILESCCc1ccc(S(=O)(=O)N2Cc3cc(C(=O)N4CCOCC4)ccc3OCC2C)cc1
InChIInChI=1S/C23H28N2O5S/c1-3-18-4-7-21(8-5-18)31(27,28)25-15-20-14-19(6-9-22(20)30-16-17(25)2)23(26)24-10-12-29-13-11-24/h4-9,14,17H,3,10-13,15-16H2,1-2H3
InChIKeyXWOCULXKUKJELM-UHFFFAOYSA-N
XLogP2.69
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 171143374
N-benzyl-3-methyl-7-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 171143376
[4-[1-(4-ethylphenyl)sulfonyl-2,3-dihydroindol-5-yl]phenyl]-morpholin-4-ylmethanone
CID 46383999
6-methyl-1-[4-(morpholine-4-carbonyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122104210
N-(4-ethylphenyl)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20944984
2-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]acetic acid
CID 43542002
(4-ethyl-3-morpholin-4-ylsulfonylphenyl)-morpholin-4-ylmethanone
CID 43058655
ethane;(3-ethylphenyl)-morpholin-4-ylmethanone
CID 143725238
N-(1-aminopropan-2-yl)-N-methyl-4-(morpholine-4-carbonyl)benzenesulfonamide
CID 119982357
[3-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-morpholin-4-ylmethanone
CID 110677156
(4-ethylphenyl)-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 26559343
N,4-dimethyl-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]benzenesulfonamide
CID 53278764

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethylphenyl)sulfonyl-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-(4-ethylphenyl)sulfonyl-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-morpholin-4-ylmethanone (CID 171143379) is [4-(4-ethylphenyl)sulfonyl-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-(4-ethylphenyl)sulfonyl-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-(4-ethylphenyl)sulfonyl-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-morpholin-4-ylmethanone is CCc1ccc(S(=O)(=O)N2Cc3cc(C(=O)N4CCOCC4)ccc3OCC2C)cc1.
What is the InChIKey of [4-(4-ethylphenyl)sulfonyl-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-morpholin-4-ylmethanone?
The InChIKey is XWOCULXKUKJELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-3-18-4-7-21(8-5-18)31(27,28)25-15-20-14-19(6-9-22(20)30-16-17(25)2)23(26)24-10-12-29-13-11-24/h4-9,14,17H,3,10-13,15-16H2,1-2H3.
What are the key properties of [4-(4-ethylphenyl)sulfonyl-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-morpholin-4-ylmethanone?
[4-(4-ethylphenyl)sulfonyl-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-morpholin-4-ylmethanone has a molecular weight of 444.55 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethylphenyl)sulfonyl-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 171143379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).