4-[(3-bromo-7-nitro-2-phenyl-1H-indol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide

C19H18BrN3O4S — CID 68634098

IUPAC4-[(3-bromo-7-nitro-2-phenyl-1H-indol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide
SMILESO=[N+]([O-])c1cc(CN2CCS(=O)(=O)CC2)cc2c(Br)c(-c3ccccc3)[nH]c12
InChIInChI=1S/C19H18BrN3O4S/c20-17-15-10-13(12-22-6-8-28(26,27)9-7-22)11-16(23(24)25)19(15)21-18(17)14-4-2-1-3-5-14/h1-5,10-11,21H,6-9,12H2
InChIKeyHKKRIVHRHIFITQ-UHFFFAOYSA-N
MW464.34 g/mol
LogP3.74
Rot. Bonds4

About 4-[(3-bromo-7-nitro-2-phenyl-1H-indol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide

4-[(3-bromo-7-nitro-2-phenyl-1H-indol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 68634098) has the molecular formula C19H18BrN3O4S and a molecular weight of 464.34 g/mol. Its IUPAC name is 4-[(3-bromo-7-nitro-2-phenyl-1H-indol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[(3-bromo-7-nitro-2-phenyl-1H-indol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID68634098
Molecular FormulaC19H18BrN3O4S
Molecular Weight464.34 g/mol
Exact Mass463.02
IUPAC Name4-[(3-bromo-7-nitro-2-phenyl-1H-indol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide
SMILESO=[N+]([O-])c1cc(CN2CCS(=O)(=O)CC2)cc2c(Br)c(-c3ccccc3)[nH]c12
InChIInChI=1S/C19H18BrN3O4S/c20-17-15-10-13(12-22-6-8-28(26,27)9-7-22)11-16(23(24)25)19(15)21-18(17)14-4-2-1-3-5-14/h1-5,10-11,21H,6-9,12H2
InChIKeyHKKRIVHRHIFITQ-UHFFFAOYSA-N
XLogP3.74
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.34
LogP ≤ 53.74
H-Bond Donors ≤ 51
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 4-[(3-bromo-7-nitro-2-phenyl-1H-indol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[(3-bromo-7-nitro-2-phenyl-1H-indol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide (CID 68634098) is 4-[(3-bromo-7-nitro-2-phenyl-1H-indol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[(3-bromo-7-nitro-2-phenyl-1H-indol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[(3-bromo-7-nitro-2-phenyl-1H-indol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide is O=[N+]([O-])c1cc(CN2CCS(=O)(=O)CC2)cc2c(Br)c(-c3ccccc3)[nH]c12.
What is the InChIKey of 4-[(3-bromo-7-nitro-2-phenyl-1H-indol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is HKKRIVHRHIFITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O4S/c20-17-15-10-13(12-22-6-8-28(26,27)9-7-22)11-16(23(24)25)19(15)21-18(17)14-4-2-1-3-5-14/h1-5,10-11,21H,6-9,12H2.
What are the key properties of 4-[(3-bromo-7-nitro-2-phenyl-1H-indol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide?
4-[(3-bromo-7-nitro-2-phenyl-1H-indol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 464.34 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-7-nitro-2-phenyl-1H-indol-5-yl)methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 68634098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).