N-[1-(2-bromophenyl)ethyl]-2-methyl-1,3-dioxo-N-propylisoindole-5-sulfonamide

C20H21BrN2O4S — CID 60539947

IUPACN-[1-(2-bromophenyl)ethyl]-2-methyl-1,3-dioxo-N-propylisoindole-5-sulfonamide
SMILESCCCN(C(C)c1ccccc1Br)S(=O)(=O)c1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C20H21BrN2O4S/c1-4-11-23(13(2)15-7-5-6-8-18(15)21)28(26,27)14-9-10-16-17(12-14)20(25)22(3)19(16)24/h5-10,12-13H,4,11H2,1-3H3
InChIKeyHVJLXOUXKVUJBJ-UHFFFAOYSA-N
MW465.37 g/mol
LogP3.84
Rot. Bonds6

About N-[1-(2-bromophenyl)ethyl]-2-methyl-1,3-dioxo-N-propylisoindole-5-sulfonamide

N-[1-(2-bromophenyl)ethyl]-2-methyl-1,3-dioxo-N-propylisoindole-5-sulfonamide (PubChem CID 60539947) has the molecular formula C20H21BrN2O4S and a molecular weight of 465.37 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)ethyl]-2-methyl-1,3-dioxo-N-propylisoindole-5-sulfonamide.

Molecular Properties

Compound NameN-[1-(2-bromophenyl)ethyl]-2-methyl-1,3-dioxo-N-propylisoindole-5-sulfonamide
PubChem CID60539947
Molecular FormulaC20H21BrN2O4S
Molecular Weight465.37 g/mol
Exact Mass464.04
IUPAC NameN-[1-(2-bromophenyl)ethyl]-2-methyl-1,3-dioxo-N-propylisoindole-5-sulfonamide
SMILESCCCN(C(C)c1ccccc1Br)S(=O)(=O)c1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C20H21BrN2O4S/c1-4-11-23(13(2)15-7-5-6-8-18(15)21)28(26,27)14-9-10-16-17(12-14)20(25)22(3)19(16)24/h5-10,12-13H,4,11H2,1-3H3
InChIKeyHVJLXOUXKVUJBJ-UHFFFAOYSA-N
XLogP3.84
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.37
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-bromophenyl)ethyl]-N-propyl-1H-pyrazole-4-sulfonamide
CID 60958870
N-[1-(2-bromophenyl)ethyl]-4-cyano-N-propylbenzenesulfonamide
CID 60540003
N,2-dimethyl-1,3-dioxo-N-phenylisoindole-5-sulfonamide
CID 51702772
2-methyl-1,3-dioxo-N-propyl-N-pyrrolidin-3-ylisoindole-5-sulfonamide
CID 119976743
N-[1-(2-bromophenyl)ethyl]-1-(3-cyanophenyl)-N-propylmethanesulfonamide
CID 60539888
N-(3-aminopropyl)-N-benzyl-2-methyl-1,3-dioxoisoindole-5-sulfonamide
CID 120664335
2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)isoindole-1,3-dione
CID 973288
N-[1-(2-bromophenyl)ethyl]-N-propylacetamide
CID 60778873
2-bromo-N-[1-(2-bromophenyl)ethyl]-2-methyl-N-propylpropanamide
CID 114328209
N-[1-(2-bromophenyl)ethyl]-3-methylsulfonyl-N-propylpropanamide
CID 87025496
N-(4-hydroxy-4-phenylbutan-2-yl)-2-methyl-1,3-dioxoisoindole-5-sulfonamide
CID 71852824
2-bromo-N-[1-(2-bromophenyl)ethyl]-N-methylbenzenesulfonamide
CID 138999711

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)ethyl]-2-methyl-1,3-dioxo-N-propylisoindole-5-sulfonamide?
The IUPAC name of N-[1-(2-bromophenyl)ethyl]-2-methyl-1,3-dioxo-N-propylisoindole-5-sulfonamide (CID 60539947) is N-[1-(2-bromophenyl)ethyl]-2-methyl-1,3-dioxo-N-propylisoindole-5-sulfonamide.
What is the SMILES notation for N-[1-(2-bromophenyl)ethyl]-2-methyl-1,3-dioxo-N-propylisoindole-5-sulfonamide?
The canonical SMILES for N-[1-(2-bromophenyl)ethyl]-2-methyl-1,3-dioxo-N-propylisoindole-5-sulfonamide is CCCN(C(C)c1ccccc1Br)S(=O)(=O)c1ccc2c(c1)C(=O)N(C)C2=O.
What is the InChIKey of N-[1-(2-bromophenyl)ethyl]-2-methyl-1,3-dioxo-N-propylisoindole-5-sulfonamide?
The InChIKey is HVJLXOUXKVUJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4S/c1-4-11-23(13(2)15-7-5-6-8-18(15)21)28(26,27)14-9-10-16-17(12-14)20(25)22(3)19(16)24/h5-10,12-13H,4,11H2,1-3H3.
What are the key properties of N-[1-(2-bromophenyl)ethyl]-2-methyl-1,3-dioxo-N-propylisoindole-5-sulfonamide?
N-[1-(2-bromophenyl)ethyl]-2-methyl-1,3-dioxo-N-propylisoindole-5-sulfonamide has a molecular weight of 465.37 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromophenyl)ethyl]-2-methyl-1,3-dioxo-N-propylisoindole-5-sulfonamide is sourced from PubChem (CID 60539947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).