3-cyclohexyl-7-(2-nitrophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C19H21N3O4S — CID 22323982

IUPAC3-cyclohexyl-7-(2-nitrophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=[N+]([O-])c1ccccc1-c1ccc2c(c1)S(=O)(=O)NC(C1CCCCC1)N2
InChIInChI=1S/C19H21N3O4S/c23-22(24)17-9-5-4-8-15(17)14-10-11-16-18(12-14)27(25,26)21-19(20-16)13-6-2-1-3-7-13/h4-5,8-13,19-21H,1-3,6-7H2
InChIKeyIOTOZEFUYSZNDX-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.87
Rot. Bonds3

About 3-cyclohexyl-7-(2-nitrophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-cyclohexyl-7-(2-nitrophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 22323982) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 3-cyclohexyl-7-(2-nitrophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-cyclohexyl-7-(2-nitrophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID22323982
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name3-cyclohexyl-7-(2-nitrophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=[N+]([O-])c1ccccc1-c1ccc2c(c1)S(=O)(=O)NC(C1CCCCC1)N2
InChIInChI=1S/C19H21N3O4S/c23-22(24)17-9-5-4-8-15(17)14-10-11-16-18(12-14)27(25,26)21-19(20-16)13-6-2-1-3-7-13/h4-5,8-13,19-21H,1-3,6-7H2
InChIKeyIOTOZEFUYSZNDX-UHFFFAOYSA-N
XLogP3.87
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.87
H-Bond Donors ≤ 52
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 3-cyclohexyl-7-(2-nitrophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-cyclohexyl-7-(2-nitrophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 22323982) is 3-cyclohexyl-7-(2-nitrophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-cyclohexyl-7-(2-nitrophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-cyclohexyl-7-(2-nitrophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=[N+]([O-])c1ccccc1-c1ccc2c(c1)S(=O)(=O)NC(C1CCCCC1)N2.
What is the InChIKey of 3-cyclohexyl-7-(2-nitrophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is IOTOZEFUYSZNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c23-22(24)17-9-5-4-8-15(17)14-10-11-16-18(12-14)27(25,26)21-19(20-16)13-6-2-1-3-7-13/h4-5,8-13,19-21H,1-3,6-7H2.
What are the key properties of 3-cyclohexyl-7-(2-nitrophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-cyclohexyl-7-(2-nitrophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 387.46 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-7-(2-nitrophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 22323982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).