N-[(3aS,4S,7aS)-5-bromo-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide

C10H13BrN2O4S — CID 16664498

IUPACN-[(3aS,4S,7aS)-5-bromo-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide
SMILESCN1C(=O)[C@H]2[C@H](CC=C(Br)[C@H]2NS(C)(=O)=O)C1=O
InChIInChI=1S/C10H13BrN2O4S/c1-13-9(14)5-3-4-6(11)8(7(5)10(13)15)12-18(2,16)17/h4-5,7-8,12H,3H2,1-2H3/t5-,7-,8+/m0/s1
InChIKeyPOWFCTZPSLILKH-APQOSEDMSA-N
MW337.20 g/mol
LogP-0.18
Rot. Bonds2

About N-[(3aS,4S,7aS)-5-bromo-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide

N-[(3aS,4S,7aS)-5-bromo-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide (PubChem CID 16664498) has the molecular formula C10H13BrN2O4S and a molecular weight of 337.20 g/mol. Its IUPAC name is N-[(3aS,4S,7aS)-5-bromo-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3aS,4S,7aS)-5-bromo-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide
PubChem CID16664498
Molecular FormulaC10H13BrN2O4S
Molecular Weight337.20 g/mol
Exact Mass335.98
IUPAC NameN-[(3aS,4S,7aS)-5-bromo-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide
SMILESCN1C(=O)[C@H]2[C@H](CC=C(Br)[C@H]2NS(C)(=O)=O)C1=O
InChIInChI=1S/C10H13BrN2O4S/c1-13-9(14)5-3-4-6(11)8(7(5)10(13)15)12-18(2,16)17/h4-5,7-8,12H,3H2,1-2H3/t5-,7-,8+/m0/s1
InChIKeyPOWFCTZPSLILKH-APQOSEDMSA-N
XLogP-0.18
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,7aS)-5-bromo-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide?
The IUPAC name of N-[(3aS,4S,7aS)-5-bromo-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide (CID 16664498) is N-[(3aS,4S,7aS)-5-bromo-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[(3aS,4S,7aS)-5-bromo-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide?
The canonical SMILES for N-[(3aS,4S,7aS)-5-bromo-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide is CN1C(=O)[C@H]2[C@H](CC=C(Br)[C@H]2NS(C)(=O)=O)C1=O.
What is the InChIKey of N-[(3aS,4S,7aS)-5-bromo-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide?
The InChIKey is POWFCTZPSLILKH-APQOSEDMSA-N. The full InChI is InChI=1S/C10H13BrN2O4S/c1-13-9(14)5-3-4-6(11)8(7(5)10(13)15)12-18(2,16)17/h4-5,7-8,12H,3H2,1-2H3/t5-,7-,8+/m0/s1.
What are the key properties of N-[(3aS,4S,7aS)-5-bromo-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide?
N-[(3aS,4S,7aS)-5-bromo-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide has a molecular weight of 337.20 g/mol, XLogP of -0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,7aS)-5-bromo-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]methanesulfonamide is sourced from PubChem (CID 16664498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).