ethyl (5R,6S)-4-methylidene-6-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-oxo-1,3-diazinane-5-carboxylate

C22H25N3O7S — CID 2421778

IUPACethyl (5R,6S)-4-methylidene-6-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)N[C@H](c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)[C@H]1C(=O)OCC
InChIInChI=1S/C22H25N3O7S/c1-3-31-21(26)19-14(2)23-22(27)24-20(19)18-9-8-17(32-18)15-4-6-16(7-5-15)33(28,29)25-10-12-30-13-11-25/h4-9,19-20H,2-3,10-13H2,1H3,(H2,23,24,27)/t19-,20+/m0/s1
InChIKeyUKANJLZMVUGZBE-VQTJNVASSA-N
MW475.52 g/mol
LogP2.01
Rot. Bonds6

About ethyl (5R,6S)-4-methylidene-6-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-oxo-1,3-diazinane-5-carboxylate

ethyl (5R,6S)-4-methylidene-6-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 2421778) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is ethyl (5R,6S)-4-methylidene-6-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl (5R,6S)-4-methylidene-6-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-oxo-1,3-diazinane-5-carboxylate
PubChem CID2421778
Molecular FormulaC22H25N3O7S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Nameethyl (5R,6S)-4-methylidene-6-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)N[C@H](c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)[C@H]1C(=O)OCC
InChIInChI=1S/C22H25N3O7S/c1-3-31-21(26)19-14(2)23-22(27)24-20(19)18-9-8-17(32-18)15-4-6-16(7-5-15)33(28,29)25-10-12-30-13-11-25/h4-9,19-20H,2-3,10-13H2,1H3,(H2,23,24,27)/t19-,20+/m0/s1
InChIKeyUKANJLZMVUGZBE-VQTJNVASSA-N
XLogP2.01
TPSA127.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfonylpiperidine-4-carboxylate
CID 20958781
ethyl (5S,6R)-4-methylidene-6-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-1,3-diazinane-5-carboxylate
CID 2277228
(2R)-3-cyclopropyl-2-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-1,2-dihydroquinazolin-4-one
CID 41083953
ethyl (4R)-6-methyl-4-[5-(4-methylphenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95185342
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
(4-methylphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 7824832
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
ethyl 1-[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]sulfonylpiperidine-4-carboxylate
CID 19258795
diethyl 2-[(4-morpholin-4-ylsulfonylphenyl)hydrazinylidene]propanedioate
CID 21236964
ethyl 1-(2-hydroxy-5-morpholin-4-ylsulfonylbenzoyl)piperidine-3-carboxylate
CID 43853493
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
(E)-3-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-(4-propylbenzoyl)prop-2-enenitrile
CID 6072416

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6S)-4-methylidene-6-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl (5R,6S)-4-methylidene-6-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-oxo-1,3-diazinane-5-carboxylate (CID 2421778) is ethyl (5R,6S)-4-methylidene-6-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl (5R,6S)-4-methylidene-6-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl (5R,6S)-4-methylidene-6-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-oxo-1,3-diazinane-5-carboxylate is C=C1NC(=O)N[C@H](c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (5R,6S)-4-methylidene-6-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is UKANJLZMVUGZBE-VQTJNVASSA-N. The full InChI is InChI=1S/C22H25N3O7S/c1-3-31-21(26)19-14(2)23-22(27)24-20(19)18-9-8-17(32-18)15-4-6-16(7-5-15)33(28,29)25-10-12-30-13-11-25/h4-9,19-20H,2-3,10-13H2,1H3,(H2,23,24,27)/t19-,20+/m0/s1.
What are the key properties of ethyl (5R,6S)-4-methylidene-6-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-oxo-1,3-diazinane-5-carboxylate?
ethyl (5R,6S)-4-methylidene-6-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 475.52 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R,6S)-4-methylidene-6-[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2421778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).