6-tert-butyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine

C24H27NO4S — CID 162415840

IUPAC6-tert-butyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine
SMILESC=C1COC(C(C)(C)C)c2oc3ccccc3c2N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C24H27NO4S/c1-16-10-12-18(13-11-16)30(26,27)25-14-17(2)15-28-23(24(3,4)5)22-21(25)19-8-6-7-9-20(19)29-22/h6-13,23H,2,14-15H2,1,3-5H3
InChIKeyNWBVSJYRGFECFJ-UHFFFAOYSA-N
MW425.55 g/mol
LogP5.61
Rot. Bonds2

About 6-tert-butyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine

6-tert-butyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine (PubChem CID 162415840) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is 6-tert-butyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine.

Molecular Properties

Compound Name6-tert-butyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine
PubChem CID162415840
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name6-tert-butyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine
SMILESC=C1COC(C(C)(C)C)c2oc3ccccc3c2N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C24H27NO4S/c1-16-10-12-18(13-11-16)30(26,27)25-14-17(2)15-28-23(24(3,4)5)22-21(25)19-8-6-7-9-20(19)29-22/h6-13,23H,2,14-15H2,1,3-5H3
InChIKeyNWBVSJYRGFECFJ-UHFFFAOYSA-N
XLogP5.61
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methylidene-1-(4-methylphenyl)sulfonyl-6-[4-(trifluoromethyl)phenyl]-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine
CID 162415839
(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-[1]benzofuro[3,2-b]pyridin-2-ol
CID 132537509
3-methylidene-4-(4-methylphenyl)sulfonyl-5H-1,4-benzoxazepine
CID 25136623
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
(4S,6R)-2,8-bis-(4-methylphenyl)sulfonyl-5-oxa-2,8-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene
CID 102589599
13-methyl-11-(4-methylphenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene
CID 102156687
(10R,11R,15R)-10-(4-methoxyphenyl)-16-(4-methylphenyl)sulfonyl-8-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,13-pentaen-12-one
CID 164676083
(1Z,10E,19Z,28E)-8,26-dimethyl-5,23-bis-(4-methylphenyl)sulfonyl-12,30-dioxa-5,23-diazanonacyclo[27.7.0.02,10.03,7.011,19.013,18.020,28.021,25.031,36]hexatriaconta-1,3(7),8,10,13,15,17,19,21(25),26,28,31,33,35-tetradecaene
CID 177465145
2-[[2-(4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828005
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-diphenylmethanol
CID 4784925
(3S)-1-(4-methylphenyl)sulfonyl-3-phenyl-3,5-dihydro-2H-4,1-benzoxazepine
CID 139093557
1,3-dimethyl-11-methylidene-5-(4-methylphenyl)sulfonyl-6,12-dihydropyrimido[5,4-c][2]benzazocine-2,4-dione
CID 134833317

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine?
The IUPAC name of 6-tert-butyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine (CID 162415840) is 6-tert-butyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine.
What is the SMILES notation for 6-tert-butyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine?
The canonical SMILES for 6-tert-butyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine is C=C1COC(C(C)(C)C)c2oc3ccccc3c2N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 6-tert-butyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine?
The InChIKey is NWBVSJYRGFECFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-16-10-12-18(13-11-16)30(26,27)25-14-17(2)15-28-23(24(3,4)5)22-21(25)19-8-6-7-9-20(19)29-22/h6-13,23H,2,14-15H2,1,3-5H3.
What are the key properties of 6-tert-butyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine?
6-tert-butyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine has a molecular weight of 425.55 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydro-[1]benzofuro[2,3-c][1,5]oxazocine is sourced from PubChem (CID 162415840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).