1-(3-nitrophenyl)sulfonyl-8-phenoxy-2,3,4,5-tetrahydro-1-benzazepine

C22H20N2O5S — CID 23120013

IUPAC1-(3-nitrophenyl)sulfonyl-8-phenoxy-2,3,4,5-tetrahydro-1-benzazepine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCCCc3ccc(Oc4ccccc4)cc32)c1
InChIInChI=1S/C22H20N2O5S/c25-24(26)18-8-6-11-21(15-18)30(27,28)23-14-5-4-7-17-12-13-20(16-22(17)23)29-19-9-2-1-3-10-19/h1-3,6,8-13,15-16H,4-5,7,14H2
InChIKeyCJELBTQZBVWZKD-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.92
Rot. Bonds5

About 1-(3-nitrophenyl)sulfonyl-8-phenoxy-2,3,4,5-tetrahydro-1-benzazepine

1-(3-nitrophenyl)sulfonyl-8-phenoxy-2,3,4,5-tetrahydro-1-benzazepine (PubChem CID 23120013) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 1-(3-nitrophenyl)sulfonyl-8-phenoxy-2,3,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name1-(3-nitrophenyl)sulfonyl-8-phenoxy-2,3,4,5-tetrahydro-1-benzazepine
PubChem CID23120013
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name1-(3-nitrophenyl)sulfonyl-8-phenoxy-2,3,4,5-tetrahydro-1-benzazepine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCCCc3ccc(Oc4ccccc4)cc32)c1
InChIInChI=1S/C22H20N2O5S/c25-24(26)18-8-6-11-21(15-18)30(27,28)23-14-5-4-7-17-12-13-20(16-22(17)23)29-19-9-2-1-3-10-19/h1-3,6,8-13,15-16H,4-5,7,14H2
InChIKeyCJELBTQZBVWZKD-UHFFFAOYSA-N
XLogP4.92
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.92
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)sulfonyl-8-phenoxy-2,3,4,5-tetrahydro-1-benzazepine?
The IUPAC name of 1-(3-nitrophenyl)sulfonyl-8-phenoxy-2,3,4,5-tetrahydro-1-benzazepine (CID 23120013) is 1-(3-nitrophenyl)sulfonyl-8-phenoxy-2,3,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for 1-(3-nitrophenyl)sulfonyl-8-phenoxy-2,3,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for 1-(3-nitrophenyl)sulfonyl-8-phenoxy-2,3,4,5-tetrahydro-1-benzazepine is O=[N+]([O-])c1cccc(S(=O)(=O)N2CCCCc3ccc(Oc4ccccc4)cc32)c1.
What is the InChIKey of 1-(3-nitrophenyl)sulfonyl-8-phenoxy-2,3,4,5-tetrahydro-1-benzazepine?
The InChIKey is CJELBTQZBVWZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c25-24(26)18-8-6-11-21(15-18)30(27,28)23-14-5-4-7-17-12-13-20(16-22(17)23)29-19-9-2-1-3-10-19/h1-3,6,8-13,15-16H,4-5,7,14H2.
What are the key properties of 1-(3-nitrophenyl)sulfonyl-8-phenoxy-2,3,4,5-tetrahydro-1-benzazepine?
1-(3-nitrophenyl)sulfonyl-8-phenoxy-2,3,4,5-tetrahydro-1-benzazepine has a molecular weight of 424.48 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)sulfonyl-8-phenoxy-2,3,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 23120013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).