N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide

C21H23N3O6S — CID 42456672

IUPACN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
SMILESCN(C)[C@@H](CNS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N3O6S/c1-23(2)17(14-3-8-18-19(11-14)30-13-29-18)12-22-31(27,28)16-6-4-15(5-7-16)24-20(25)9-10-21(24)26/h3-8,11,17,22H,9-10,12-13H2,1-2H3/t17-/m0/s1
InChIKeyBGERZPUOVDSXPY-KRWDZBQOSA-N
MW445.50 g/mol
LogP1.65
Rot. Bonds7

About N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide (PubChem CID 42456672) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
PubChem CID42456672
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC NameN-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
SMILESCN(C)[C@@H](CNS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N3O6S/c1-23(2)17(14-3-8-18-19(11-14)30-13-29-18)12-22-31(27,28)16-6-4-15(5-7-16)24-20(25)9-10-21(24)26/h3-8,11,17,22H,9-10,12-13H2,1-2H3/t17-/m0/s1
InChIKeyBGERZPUOVDSXPY-KRWDZBQOSA-N
XLogP1.65
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 42344442
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 51505008
N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 41455072
N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 110287478
N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 16673900
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-methoxybenzenesulfonamide
CID 90558041
N-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42344702
N-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22695251
N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 52985984
4-(2,5-dioxopyrrolidin-1-yl)-N-(2-ethylhexyl)benzenesulfonamide
CID 133164771
N-[[4-(dimethylamino)phenyl]methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide
CID 100541305
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-propoxybenzenesulfonamide
CID 90558086

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide (CID 42456672) is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide is CN(C)[C@@H](CNS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is BGERZPUOVDSXPY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-23(2)17(14-3-8-18-19(11-14)30-13-29-18)12-22-31(27,28)16-6-4-15(5-7-16)24-20(25)9-10-21(24)26/h3-8,11,17,22H,9-10,12-13H2,1-2H3/t17-/m0/s1.
What are the key properties of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide?
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 445.50 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 42456672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).