N'-chloro-5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboximidamide

C17H16ClN3O3S — CID 76713224

IUPACN'-chloro-5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboximidamide
SMILESNC(=NCl)N1CCC2(CC1)CSC1=C(O2)c2ccccc2C(=O)C1=O
InChIInChI=1S/C17H16ClN3O3S/c18-20-16(19)21-7-5-17(6-8-21)9-25-15-13(23)12(22)10-3-1-2-4-11(10)14(15)24-17/h1-4H,5-9H2,(H2,19,20)
InChIKeyHIEKQSWFRNJFST-UHFFFAOYSA-N
MW377.85 g/mol
LogP2.19
Rot. Bonds

About N'-chloro-5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboximidamide

N'-chloro-5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboximidamide (PubChem CID 76713224) has the molecular formula C17H16ClN3O3S and a molecular weight of 377.85 g/mol. Its IUPAC name is N'-chloro-5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboximidamide.

Molecular Properties

Compound NameN'-chloro-5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboximidamide
PubChem CID76713224
Molecular FormulaC17H16ClN3O3S
Molecular Weight377.85 g/mol
Exact Mass377.06
IUPAC NameN'-chloro-5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboximidamide
SMILESNC(=NCl)N1CCC2(CC1)CSC1=C(O2)c2ccccc2C(=O)C1=O
InChIInChI=1S/C17H16ClN3O3S/c18-20-16(19)21-7-5-17(6-8-21)9-25-15-13(23)12(22)10-3-1-2-4-11(10)14(15)24-17/h1-4H,5-9H2,(H2,19,20)
InChIKeyHIEKQSWFRNJFST-UHFFFAOYSA-N
XLogP2.19
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-chloro-5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboximidamide?
The IUPAC name of N'-chloro-5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboximidamide (CID 76713224) is N'-chloro-5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboximidamide.
What is the SMILES notation for N'-chloro-5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboximidamide?
The canonical SMILES for N'-chloro-5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboximidamide is NC(=NCl)N1CCC2(CC1)CSC1=C(O2)c2ccccc2C(=O)C1=O.
What is the InChIKey of N'-chloro-5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboximidamide?
The InChIKey is HIEKQSWFRNJFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3S/c18-20-16(19)21-7-5-17(6-8-21)9-25-15-13(23)12(22)10-3-1-2-4-11(10)14(15)24-17/h1-4H,5-9H2,(H2,19,20).
What are the key properties of N'-chloro-5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboximidamide?
N'-chloro-5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboximidamide has a molecular weight of 377.85 g/mol, XLogP of 2.19, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-chloro-5,6-dioxospiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-1'-carboximidamide is sourced from PubChem (CID 76713224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).