1-(3-nitrophenyl)sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine

C15H14N2O5S — CID 23120118

IUPAC1-(3-nitrophenyl)sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCOCc3ccccc32)c1
InChIInChI=1S/C15H14N2O5S/c18-17(19)13-5-3-6-14(10-13)23(20,21)16-8-9-22-11-12-4-1-2-7-15(12)16/h1-7,10H,8-9,11H2
InChIKeyMHCLZWKFPSESGJ-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.32
Rot. Bonds3

About 1-(3-nitrophenyl)sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine

1-(3-nitrophenyl)sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine (PubChem CID 23120118) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is 1-(3-nitrophenyl)sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine.

Molecular Properties

Compound Name1-(3-nitrophenyl)sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine
PubChem CID23120118
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Name1-(3-nitrophenyl)sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCOCc3ccccc32)c1
InChIInChI=1S/C15H14N2O5S/c18-17(19)13-5-3-6-14(10-13)23(20,21)16-8-9-22-11-12-4-1-2-7-15(12)16/h1-7,10H,8-9,11H2
InChIKeyMHCLZWKFPSESGJ-UHFFFAOYSA-N
XLogP2.32
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(3-nitrophenyl)sulfonyl-2,3-dihydroindole
CID 2952438
4-[1-(3-nitrophenyl)sulfonyl-2,3-dihydroindol-5-yl]morpholine
CID 110316294
7-chloro-4-(3-nitrophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 156859794
4-methyl-1-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 23120230
4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 5301615
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-nitrobenzenesulfonamide
CID 16825779
1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine
CID 126485505
6-methyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
CID 69440585
silver 3-nitrobenzenesulfonate
CID 139842266
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
morpholin-4-yl-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone
CID 3230698
1-(3-methylphenyl)sulfonyl-7-nitro-3,4-dihydro-2H-quinoline
CID 110291985

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine?
The IUPAC name of 1-(3-nitrophenyl)sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine (CID 23120118) is 1-(3-nitrophenyl)sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine.
What is the SMILES notation for 1-(3-nitrophenyl)sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine?
The canonical SMILES for 1-(3-nitrophenyl)sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine is O=[N+]([O-])c1cccc(S(=O)(=O)N2CCOCc3ccccc32)c1.
What is the InChIKey of 1-(3-nitrophenyl)sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine?
The InChIKey is MHCLZWKFPSESGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5S/c18-17(19)13-5-3-6-14(10-13)23(20,21)16-8-9-22-11-12-4-1-2-7-15(12)16/h1-7,10H,8-9,11H2.
What are the key properties of 1-(3-nitrophenyl)sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine?
1-(3-nitrophenyl)sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine has a molecular weight of 334.35 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)sulfonyl-3,5-dihydro-2H-4,1-benzoxazepine is sourced from PubChem (CID 23120118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).