4-cyclohexyl-3-cyclohexylimino-1,1-dioxo-1λ6,2,4-benzothiadiazepin-5-one

C20H27N3O3S — CID 137271339

IUPAC4-cyclohexyl-3-cyclohexylimino-1,1-dioxo-1λ6,2,4-benzothiadiazepin-5-one
SMILESO=C1c2ccccc2S(=O)(=O)N/C(=N\C2CCCCC2)N1C1CCCCC1
InChIInChI=1S/C20H27N3O3S/c24-19-17-13-7-8-14-18(17)27(25,26)22-20(21-15-9-3-1-4-10-15)23(19)16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2,(H,21,22)
InChIKeyHRIRAPVKOFMXMY-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.44
Rot. Bonds2

About 4-cyclohexyl-3-cyclohexylimino-1,1-dioxo-1λ6,2,4-benzothiadiazepin-5-one

4-cyclohexyl-3-cyclohexylimino-1,1-dioxo-1λ6,2,4-benzothiadiazepin-5-one (PubChem CID 137271339) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 4-cyclohexyl-3-cyclohexylimino-1,1-dioxo-1λ6,2,4-benzothiadiazepin-5-one.

Molecular Properties

Compound Name4-cyclohexyl-3-cyclohexylimino-1,1-dioxo-1λ6,2,4-benzothiadiazepin-5-one
PubChem CID137271339
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name4-cyclohexyl-3-cyclohexylimino-1,1-dioxo-1λ6,2,4-benzothiadiazepin-5-one
SMILESO=C1c2ccccc2S(=O)(=O)N/C(=N\C2CCCCC2)N1C1CCCCC1
InChIInChI=1S/C20H27N3O3S/c24-19-17-13-7-8-14-18(17)27(25,26)22-20(21-15-9-3-1-4-10-15)23(19)16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2,(H,21,22)
InChIKeyHRIRAPVKOFMXMY-UHFFFAOYSA-N
XLogP3.44
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-cyclohexylimino-1,1-dioxo-1λ6,2,4-benzothiadiazepin-5-one?
The IUPAC name of 4-cyclohexyl-3-cyclohexylimino-1,1-dioxo-1λ6,2,4-benzothiadiazepin-5-one (CID 137271339) is 4-cyclohexyl-3-cyclohexylimino-1,1-dioxo-1λ6,2,4-benzothiadiazepin-5-one.
What is the SMILES notation for 4-cyclohexyl-3-cyclohexylimino-1,1-dioxo-1λ6,2,4-benzothiadiazepin-5-one?
The canonical SMILES for 4-cyclohexyl-3-cyclohexylimino-1,1-dioxo-1λ6,2,4-benzothiadiazepin-5-one is O=C1c2ccccc2S(=O)(=O)N/C(=N\C2CCCCC2)N1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-cyclohexylimino-1,1-dioxo-1λ6,2,4-benzothiadiazepin-5-one?
The InChIKey is HRIRAPVKOFMXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c24-19-17-13-7-8-14-18(17)27(25,26)22-20(21-15-9-3-1-4-10-15)23(19)16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2,(H,21,22).
What are the key properties of 4-cyclohexyl-3-cyclohexylimino-1,1-dioxo-1λ6,2,4-benzothiadiazepin-5-one?
4-cyclohexyl-3-cyclohexylimino-1,1-dioxo-1λ6,2,4-benzothiadiazepin-5-one has a molecular weight of 389.52 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-cyclohexylimino-1,1-dioxo-1λ6,2,4-benzothiadiazepin-5-one is sourced from PubChem (CID 137271339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).