N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide

C20H25NO5S — CID 100583918

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)NC[C@@H]2COc3ccccc3O2)cc1C(C)C
InChIInChI=1S/C20H25NO5S/c1-13(2)16-10-20(14(3)9-19(16)24-4)27(22,23)21-11-15-12-25-17-7-5-6-8-18(17)26-15/h5-10,13,15,21H,11-12H2,1-4H3/t15-/m1/s1
InChIKeyHFUNRMNTTDFWBI-OAHLLOKOSA-N
MW391.49 g/mol
LogP3.25
Rot. Bonds6

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide (PubChem CID 100583918) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
PubChem CID100583918
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)NC[C@@H]2COc3ccccc3O2)cc1C(C)C
InChIInChI=1S/C20H25NO5S/c1-13(2)16-10-20(14(3)9-19(16)24-4)27(22,23)21-11-15-12-25-17-7-5-6-8-18(17)26-15/h5-10,13,15,21H,11-12H2,1-4H3/t15-/m1/s1
InChIKeyHFUNRMNTTDFWBI-OAHLLOKOSA-N
XLogP3.25
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide 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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethoxybenzenesulfonamide
CID 51169117
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,4-dimethylbenzenesulfonamide
CID 51169107
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 32940565
5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]-2-methoxy-N-methylbenzamide
CID 100578461
ethane;(3S)-3-[(sulfamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine
CID 91396275
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluorobenzenesulfonamide
CID 134040418
6-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
CID 94870936
4-methoxy-2-methyl-N-(piperidin-3-ylmethyl)-5-propan-2-ylbenzenesulfonamide
CID 120707882
N-(2-amino-2-cyclopropylethyl)-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 120713290
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 99645862
methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)benzoate
CID 133250840
4-methoxy-2-methyl-5-propan-2-yl-N-(3-propan-2-yloxypropyl)benzenesulfonamide
CID 99839747

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide (CID 100583918) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)NC[C@@H]2COc3ccccc3O2)cc1C(C)C.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide?
The InChIKey is HFUNRMNTTDFWBI-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-13(2)16-10-20(14(3)9-19(16)24-4)27(22,23)21-11-15-12-25-17-7-5-6-8-18(17)26-15/h5-10,13,15,21H,11-12H2,1-4H3/t15-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide has a molecular weight of 391.49 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 100583918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).