ethyl (2Z)-2-[(3S)-7-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-4,1-benzoxazepin-5-ylidene]acetate

C27H27NO5S — CID 139051300

IUPACethyl (2Z)-2-[(3S)-7-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-4,1-benzoxazepin-5-ylidene]acetate
SMILESCCOC(=O)/C=C1\O[C@@H](c2ccccc2)CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc21
InChIInChI=1S/C27H27NO5S/c1-4-32-27(29)17-25-23-16-20(3)12-15-24(23)28(18-26(33-25)21-8-6-5-7-9-21)34(30,31)22-13-10-19(2)11-14-22/h5-17,26H,4,18H2,1-3H3/b25-17-/t26-/m1/s1
InChIKeyVHXYJUMUXZASAD-ARDUGYFRSA-N
MW477.58 g/mol
LogP5.17
Rot. Bonds5

About ethyl (2Z)-2-[(3S)-7-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-4,1-benzoxazepin-5-ylidene]acetate

ethyl (2Z)-2-[(3S)-7-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-4,1-benzoxazepin-5-ylidene]acetate (PubChem CID 139051300) has the molecular formula C27H27NO5S and a molecular weight of 477.58 g/mol. Its IUPAC name is ethyl (2Z)-2-[(3S)-7-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-4,1-benzoxazepin-5-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(3S)-7-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-4,1-benzoxazepin-5-ylidene]acetate
PubChem CID139051300
Molecular FormulaC27H27NO5S
Molecular Weight477.58 g/mol
Exact Mass477.16
IUPAC Nameethyl (2Z)-2-[(3S)-7-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-4,1-benzoxazepin-5-ylidene]acetate
SMILESCCOC(=O)/C=C1\O[C@@H](c2ccccc2)CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc21
InChIInChI=1S/C27H27NO5S/c1-4-32-27(29)17-25-23-16-20(3)12-15-24(23)28(18-26(33-25)21-8-6-5-7-9-21)34(30,31)22-13-10-19(2)11-14-22/h5-17,26H,4,18H2,1-3H3/b25-17-/t26-/m1/s1
InChIKeyVHXYJUMUXZASAD-ARDUGYFRSA-N
XLogP5.17
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydro-1,4-benzoxazine
CID 86212473
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate
CID 102098728
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate
CID 11079549
(3S)-1-(4-methylphenyl)sulfonyl-3-phenyl-3,5-dihydro-2H-4,1-benzoxazepine
CID 139093557
ethyl (2E)-2-(5-phenyloxolan-2-ylidene)acetate
CID 117046633
(2S)-N-benzyl-4-(4-methoxyphenyl)sulfonyl-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080927
N-[(3-ethoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43877009
(2S)-N-benzyl-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080696
(2R)-6-methyl-N-[(2-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080461
ethyl (2Z)-2-(6-methyl-3-oxo-2-benzofuran-1-ylidene)acetate
CID 125464108
4-(benzenesulfonyl)-7-methyl-N-(naphthalen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133218852
(2S)-N,N-dimethyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178459

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(3S)-7-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-4,1-benzoxazepin-5-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(3S)-7-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-4,1-benzoxazepin-5-ylidene]acetate (CID 139051300) is ethyl (2Z)-2-[(3S)-7-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-4,1-benzoxazepin-5-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(3S)-7-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-4,1-benzoxazepin-5-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(3S)-7-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-4,1-benzoxazepin-5-ylidene]acetate is CCOC(=O)/C=C1\O[C@@H](c2ccccc2)CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc21.
What is the InChIKey of ethyl (2Z)-2-[(3S)-7-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-4,1-benzoxazepin-5-ylidene]acetate?
The InChIKey is VHXYJUMUXZASAD-ARDUGYFRSA-N. The full InChI is InChI=1S/C27H27NO5S/c1-4-32-27(29)17-25-23-16-20(3)12-15-24(23)28(18-26(33-25)21-8-6-5-7-9-21)34(30,31)22-13-10-19(2)11-14-22/h5-17,26H,4,18H2,1-3H3/b25-17-/t26-/m1/s1.
What are the key properties of ethyl (2Z)-2-[(3S)-7-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-4,1-benzoxazepin-5-ylidene]acetate?
ethyl (2Z)-2-[(3S)-7-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-4,1-benzoxazepin-5-ylidene]acetate has a molecular weight of 477.58 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(3S)-7-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-4,1-benzoxazepin-5-ylidene]acetate is sourced from PubChem (CID 139051300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).