(3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonyl-1H-isoindole

C16H15BrN2O4S — CID 134944483

IUPAC(3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonyl-1H-isoindole
SMILESC[C@]1(CBr)c2ccccc2CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15BrN2O4S/c1-16(11-17)15-5-3-2-4-12(15)10-18(16)24(22,23)14-8-6-13(7-9-14)19(20)21/h2-9H,10-11H2,1H3/t16-/m0/s1
InChIKeyFCYNOBXFWSVQQU-INIZCTEOSA-N
MW411.28 g/mol
LogP3.41
Rot. Bonds4

About (3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonyl-1H-isoindole

(3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonyl-1H-isoindole (PubChem CID 134944483) has the molecular formula C16H15BrN2O4S and a molecular weight of 411.28 g/mol. Its IUPAC name is (3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonyl-1H-isoindole.

Molecular Properties

Compound Name(3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonyl-1H-isoindole
PubChem CID134944483
Molecular FormulaC16H15BrN2O4S
Molecular Weight411.28 g/mol
Exact Mass409.99
IUPAC Name(3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonyl-1H-isoindole
SMILESC[C@]1(CBr)c2ccccc2CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15BrN2O4S/c1-16(11-17)15-5-3-2-4-12(15)10-18(16)24(22,23)14-8-6-13(7-9-14)19(20)21/h2-9H,10-11H2,1H3/t16-/m0/s1
InChIKeyFCYNOBXFWSVQQU-INIZCTEOSA-N
XLogP3.41
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)sulfonyl-1H-isoindole?
The IUPAC name of (3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonyl-1H-isoindole (CID 134944483) is (3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonyl-1H-isoindole.
What is the SMILES notation for (3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonyl-1H-isoindole?
The canonical SMILES for (3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonyl-1H-isoindole is C[C@]1(CBr)c2ccccc2CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonyl-1H-isoindole?
The InChIKey is FCYNOBXFWSVQQU-INIZCTEOSA-N. The full InChI is InChI=1S/C16H15BrN2O4S/c1-16(11-17)15-5-3-2-4-12(15)10-18(16)24(22,23)14-8-6-13(7-9-14)19(20)21/h2-9H,10-11H2,1H3/t16-/m0/s1.
What are the key properties of (3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonyl-1H-isoindole?
(3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonyl-1H-isoindole has a molecular weight of 411.28 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonyl-1H-isoindole is sourced from PubChem (CID 134944483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).