4-hex-5-enyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one

C21H23NO4S — CID 10643814

IUPAC4-hex-5-enyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one
SMILESC=CCCCCC1OC(=O)N(S(=O)(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C21H23NO4S/c1-3-4-5-6-11-20-18-9-7-8-10-19(18)22(21(23)26-20)27(24,25)17-14-12-16(2)13-15-17/h3,7-10,12-15,20H,1,4-6,11H2,2H3
InChIKeyOEIMMVKHWMXYEN-UHFFFAOYSA-N
MW385.49 g/mol
LogP5.13
Rot. Bonds7

About 4-hex-5-enyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one

4-hex-5-enyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one (PubChem CID 10643814) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-hex-5-enyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name4-hex-5-enyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one
PubChem CID10643814
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name4-hex-5-enyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one
SMILESC=CCCCCC1OC(=O)N(S(=O)(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C21H23NO4S/c1-3-4-5-6-11-20-18-9-7-8-10-19(18)22(21(23)26-20)27(24,25)17-14-12-16(2)13-15-17/h3,7-10,12-15,20H,1,4-6,11H2,2H3
InChIKeyOEIMMVKHWMXYEN-UHFFFAOYSA-N
XLogP5.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.49
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4-dihydroquinolin-2-one
CID 139125641
4-ethenyl-2-hex-5-enyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102462603
4-ethenylidene-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-one
CID 15314637
(3aS,9bS)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydrofuro[3,2-c]quinolin-2-one
CID 101430135
(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine
CID 102594700
2-methyl-3-methylidene-4-(4-methylphenyl)sulfonyl-1,4-benzoxazine
CID 139233340
2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene
CID 157340233
(4S,5S)-4-ethenyl-5-ethyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 15177614
(4S,5S)-4-ethenyl-3-(4-methylphenyl)sulfonyl-5-propyl-1,3-oxazolidin-2-one
CID 15177618
(2-oxo-3-undec-10-enyl-1,3-oxazolidin-5-yl) 4-methylbenzenesulfonate
CID 2794015
2-ethenyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline
CID 10790460
(4S,5R)-5-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-4-phenyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 177419334

Frequently Asked Questions

What is the IUPAC name of 4-hex-5-enyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one?
The IUPAC name of 4-hex-5-enyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one (CID 10643814) is 4-hex-5-enyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 4-hex-5-enyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 4-hex-5-enyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one is C=CCCCCC1OC(=O)N(S(=O)(=O)c2ccc(C)cc2)c2ccccc21.
What is the InChIKey of 4-hex-5-enyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one?
The InChIKey is OEIMMVKHWMXYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-3-4-5-6-11-20-18-9-7-8-10-19(18)22(21(23)26-20)27(24,25)17-14-12-16(2)13-15-17/h3,7-10,12-15,20H,1,4-6,11H2,2H3.
What are the key properties of 4-hex-5-enyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one?
4-hex-5-enyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one has a molecular weight of 385.49 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hex-5-enyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 10643814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).