5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-8-nitro-3,4-dihydro-2H-1,5-benzoxazepine

C21H19N3O6S — CID 134132311

IUPAC5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-8-nitro-3,4-dihydro-2H-1,5-benzoxazepine
SMILESO=[N+]([O-])c1ccc2c(c1)OCCCN2S(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1
InChIInChI=1S/C21H19N3O6S/c25-24(26)16-6-9-18-19(12-16)29-11-1-10-23(18)31(27,28)17-7-4-14(5-8-17)20-13-22-21(30-20)15-2-3-15/h4-9,12-13,15H,1-3,10-11H2
InChIKeyKLUPAXBSJMMAKQ-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.11
Rot. Bonds5

About 5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-8-nitro-3,4-dihydro-2H-1,5-benzoxazepine

5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-8-nitro-3,4-dihydro-2H-1,5-benzoxazepine (PubChem CID 134132311) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is 5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-8-nitro-3,4-dihydro-2H-1,5-benzoxazepine.

Molecular Properties

Compound Name5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-8-nitro-3,4-dihydro-2H-1,5-benzoxazepine
PubChem CID134132311
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Name5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-8-nitro-3,4-dihydro-2H-1,5-benzoxazepine
SMILESO=[N+]([O-])c1ccc2c(c1)OCCCN2S(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1
InChIInChI=1S/C21H19N3O6S/c25-24(26)16-6-9-18-19(12-16)29-11-1-10-23(18)31(27,28)17-7-4-14(5-8-17)20-13-22-21(30-20)15-2-3-15/h4-9,12-13,15H,1-3,10-11H2
InChIKeyKLUPAXBSJMMAKQ-UHFFFAOYSA-N
XLogP4.11
TPSA115.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine
CID 134153414
7-chloro-5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine
CID 134130808
2-cyclopropyl-5-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-1,3-oxazole
CID 20959069
1-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine
CID 134143621
2-cyclopropyl-5-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-oxazole
CID 20959137
2-cyclopropyl-5-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methylphenyl]-1,3-oxazole
CID 20959140
7-chloro-4-(3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 156859794
5-(4-chloro-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine
CID 23120009
4-(2-cyclopropyl-1,3-oxazol-5-yl)-N-naphthalen-1-ylbenzenesulfonamide
CID 164624850
cyclopropanecarbonitrile;2-cyclopropyl-5-(3-nitrophenyl)-1,3-oxazole;1-(3-nitrophenyl)ethanone
CID 161260836
N-(4-bromophenyl)-4-(2-cyclopropyl-1,3-oxazol-5-yl)-N-methylbenzenesulfonamide
CID 164610048
5-(2-cyclopropyl-1,3-oxazol-5-yl)-2-methylbenzenesulfonamide
CID 122187167

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-8-nitro-3,4-dihydro-2H-1,5-benzoxazepine?
The IUPAC name of 5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-8-nitro-3,4-dihydro-2H-1,5-benzoxazepine (CID 134132311) is 5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-8-nitro-3,4-dihydro-2H-1,5-benzoxazepine.
What is the SMILES notation for 5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-8-nitro-3,4-dihydro-2H-1,5-benzoxazepine?
The canonical SMILES for 5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-8-nitro-3,4-dihydro-2H-1,5-benzoxazepine is O=[N+]([O-])c1ccc2c(c1)OCCCN2S(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1.
What is the InChIKey of 5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-8-nitro-3,4-dihydro-2H-1,5-benzoxazepine?
The InChIKey is KLUPAXBSJMMAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c25-24(26)16-6-9-18-19(12-16)29-11-1-10-23(18)31(27,28)17-7-4-14(5-8-17)20-13-22-21(30-20)15-2-3-15/h4-9,12-13,15H,1-3,10-11H2.
What are the key properties of 5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-8-nitro-3,4-dihydro-2H-1,5-benzoxazepine?
5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-8-nitro-3,4-dihydro-2H-1,5-benzoxazepine has a molecular weight of 441.47 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-cyclopropyl-1,3-oxazol-5-yl)phenyl]sulfonyl-8-nitro-3,4-dihydro-2H-1,5-benzoxazepine is sourced from PubChem (CID 134132311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).