2-(1,4-diazepan-1-ylsulfonyl)phenanthridine

C18H19N3O2S — CID 19826040

IUPAC2-(1,4-diazepan-1-ylsulfonyl)phenanthridine
SMILESO=S(=O)(c1ccc2ncc3ccccc3c2c1)N1CCCNCC1
InChIInChI=1S/C18H19N3O2S/c22-24(23,21-10-3-8-19-9-11-21)15-6-7-18-17(12-15)16-5-2-1-4-14(16)13-20-18/h1-2,4-7,12-13,19H,3,8-11H2
InChIKeyFOCKMWHZDOXZSE-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.37
Rot. Bonds2

About 2-(1,4-diazepan-1-ylsulfonyl)phenanthridine

2-(1,4-diazepan-1-ylsulfonyl)phenanthridine (PubChem CID 19826040) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-ylsulfonyl)phenanthridine.

Molecular Properties

Compound Name2-(1,4-diazepan-1-ylsulfonyl)phenanthridine
PubChem CID19826040
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name2-(1,4-diazepan-1-ylsulfonyl)phenanthridine
SMILESO=S(=O)(c1ccc2ncc3ccccc3c2c1)N1CCCNCC1
InChIInChI=1S/C18H19N3O2S/c22-24(23,21-10-3-8-19-9-11-21)15-6-7-18-17(12-15)16-5-2-1-4-14(16)13-20-18/h1-2,4-7,12-13,19H,3,8-11H2
InChIKeyFOCKMWHZDOXZSE-UHFFFAOYSA-N
XLogP2.37
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-anthracen-9-ylsulfonyl-1,4-diazepane;hydrochloride
CID 19826009
1-(4-phenylphenyl)sulfonyl-1,4-diazepane
CID 119963549
1-(3-phenylphenyl)sulfonyl-1,4-diazepane
CID 120999353
3-(1,4-diazepan-1-ylsulfonyl)benzoic acid
CID 61405195
5-(1,4-diazepan-1-ylsulfonyl)-1H-indole
CID 53213438
5-(1,4-diazepan-1-ylsulfonyl)quinoline;hydrochloride
CID 119963237
1-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepane
CID 43361733
1-anthracen-9-ylsulfonylpiperazine
CID 4738870
2-phenyl-5-piperazin-1-ylsulfonylpyrimidine
CID 126766963
1-pyridin-2-ylsulfonyl-1,4-diazepane
CID 86784566
1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane
CID 119963333
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1,4-diazepane
CID 43362279

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-ylsulfonyl)phenanthridine?
The IUPAC name of 2-(1,4-diazepan-1-ylsulfonyl)phenanthridine (CID 19826040) is 2-(1,4-diazepan-1-ylsulfonyl)phenanthridine.
What is the SMILES notation for 2-(1,4-diazepan-1-ylsulfonyl)phenanthridine?
The canonical SMILES for 2-(1,4-diazepan-1-ylsulfonyl)phenanthridine is O=S(=O)(c1ccc2ncc3ccccc3c2c1)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-ylsulfonyl)phenanthridine?
The InChIKey is FOCKMWHZDOXZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c22-24(23,21-10-3-8-19-9-11-21)15-6-7-18-17(12-15)16-5-2-1-4-14(16)13-20-18/h1-2,4-7,12-13,19H,3,8-11H2.
What are the key properties of 2-(1,4-diazepan-1-ylsulfonyl)phenanthridine?
2-(1,4-diazepan-1-ylsulfonyl)phenanthridine has a molecular weight of 341.44 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-ylsulfonyl)phenanthridine is sourced from PubChem (CID 19826040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).