(3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonylisoindol-1-one

C16H13BrN2O5S — CID 134944484

IUPAC(3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonylisoindol-1-one
SMILESC[C@]1(CBr)c2ccccc2C(=O)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13BrN2O5S/c1-16(10-17)14-5-3-2-4-13(14)15(20)18(16)25(23,24)12-8-6-11(7-9-12)19(21)22/h2-9H,10H2,1H3/t16-/m0/s1
InChIKeySLSLKJMIONSIFW-INIZCTEOSA-N
MW425.26 g/mol
LogP3.05
Rot. Bonds4

About (3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonylisoindol-1-one

(3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonylisoindol-1-one (PubChem CID 134944484) has the molecular formula C16H13BrN2O5S and a molecular weight of 425.26 g/mol. Its IUPAC name is (3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonylisoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonylisoindol-1-one
PubChem CID134944484
Molecular FormulaC16H13BrN2O5S
Molecular Weight425.26 g/mol
Exact Mass423.97
IUPAC Name(3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonylisoindol-1-one
SMILESC[C@]1(CBr)c2ccccc2C(=O)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13BrN2O5S/c1-16(10-17)14-5-3-2-4-13(14)15(20)18(16)25(23,24)12-8-6-11(7-9-12)19(21)22/h2-9H,10H2,1H3/t16-/m0/s1
InChIKeySLSLKJMIONSIFW-INIZCTEOSA-N
XLogP3.05
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.26
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 (3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonylisoindol-1-one?
The IUPAC name of (3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonylisoindol-1-one (CID 134944484) is (3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonylisoindol-1-one.
What is the SMILES notation for (3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonylisoindol-1-one?
The canonical SMILES for (3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonylisoindol-1-one is C[C@]1(CBr)c2ccccc2C(=O)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonylisoindol-1-one?
The InChIKey is SLSLKJMIONSIFW-INIZCTEOSA-N. The full InChI is InChI=1S/C16H13BrN2O5S/c1-16(10-17)14-5-3-2-4-13(14)15(20)18(16)25(23,24)12-8-6-11(7-9-12)19(21)22/h2-9H,10H2,1H3/t16-/m0/s1.
What are the key properties of (3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonylisoindol-1-one?
(3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonylisoindol-1-one has a molecular weight of 425.26 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonylisoindol-1-one is sourced from PubChem (CID 134944484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).