N-[2-[(3aS,6aR)-3-(4-bromophenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide

C20H19BrClN3O5S — CID 101116898

IUPACN-[2-[(3aS,6aR)-3-(4-bromophenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide
SMILESCN1C(=O)[C@@H]2ON(CCNS(=O)(=O)c3ccc(Cl)cc3)C(c3ccc(Br)cc3)[C@@H]2C1=O
InChIInChI=1S/C20H19BrClN3O5S/c1-24-19(26)16-17(12-2-4-13(21)5-3-12)25(30-18(16)20(24)27)11-10-23-31(28,29)15-8-6-14(22)7-9-15/h2-9,16-18,23H,10-11H2,1H3/t16-,17?,18+/m0/s1
InChIKeyNGQKEUSCNHHOJU-PXKIYYGHSA-N
MW528.81 g/mol
LogP2.35
Rot. Bonds6

About N-[2-[(3aS,6aR)-3-(4-bromophenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide

N-[2-[(3aS,6aR)-3-(4-bromophenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide (PubChem CID 101116898) has the molecular formula C20H19BrClN3O5S and a molecular weight of 528.81 g/mol. Its IUPAC name is N-[2-[(3aS,6aR)-3-(4-bromophenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3aS,6aR)-3-(4-bromophenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide
PubChem CID101116898
Molecular FormulaC20H19BrClN3O5S
Molecular Weight528.81 g/mol
Exact Mass526.99
IUPAC NameN-[2-[(3aS,6aR)-3-(4-bromophenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide
SMILESCN1C(=O)[C@@H]2ON(CCNS(=O)(=O)c3ccc(Cl)cc3)C(c3ccc(Br)cc3)[C@@H]2C1=O
InChIInChI=1S/C20H19BrClN3O5S/c1-24-19(26)16-17(12-2-4-13(21)5-3-12)25(30-18(16)20(24)27)11-10-23-31(28,29)15-8-6-14(22)7-9-15/h2-9,16-18,23H,10-11H2,1H3/t16-,17?,18+/m0/s1
InChIKeyNGQKEUSCNHHOJU-PXKIYYGHSA-N
XLogP2.35
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.81
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[(3aS,6aR)-3-(4-bromophenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(3aS,6aR)-3-(4-methoxyphenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide
CID 11329102
N-[2-[(3aS,6aR)-5-methyl-4,6-dioxo-3-[(E)-2-(1H-pyrrol-2-yl)ethenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide
CID 101116900
4-chloro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 119972887
N-[3-[4-(4-bromophenoxy)phenoxy]propyl]-4-chlorobenzenesulfonamide
CID 142055492
2-[(4-chlorophenyl)sulfonylamino]ethyl-dimethylazanium
CID 4122196
4-bromo-N-(3-methylbutyl)benzenesulfonamide
CID 669771
(3S,3aR,6aR)-3-(4-bromophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51457098
N-(2-methoxyethyl)-2-[5-methyl-3-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 134082880
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 31836630
4-bromo-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]benzenesulfonamide
CID 71795219
4-bromo-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 2274954
4-bromo-N-[8-[(4-bromophenyl)sulfonylamino]octyl]benzenesulfonamide
CID 3544635

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aS,6aR)-3-(4-bromophenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[2-[(3aS,6aR)-3-(4-bromophenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide (CID 101116898) is N-[2-[(3aS,6aR)-3-(4-bromophenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[2-[(3aS,6aR)-3-(4-bromophenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[2-[(3aS,6aR)-3-(4-bromophenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide is CN1C(=O)[C@@H]2ON(CCNS(=O)(=O)c3ccc(Cl)cc3)C(c3ccc(Br)cc3)[C@@H]2C1=O.
What is the InChIKey of N-[2-[(3aS,6aR)-3-(4-bromophenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide?
The InChIKey is NGQKEUSCNHHOJU-PXKIYYGHSA-N. The full InChI is InChI=1S/C20H19BrClN3O5S/c1-24-19(26)16-17(12-2-4-13(21)5-3-12)25(30-18(16)20(24)27)11-10-23-31(28,29)15-8-6-14(22)7-9-15/h2-9,16-18,23H,10-11H2,1H3/t16-,17?,18+/m0/s1.
What are the key properties of N-[2-[(3aS,6aR)-3-(4-bromophenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide?
N-[2-[(3aS,6aR)-3-(4-bromophenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide has a molecular weight of 528.81 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3aS,6aR)-3-(4-bromophenyl)-5-methyl-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]ethyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 101116898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).