N-[4-(benzylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C21H20N2O4S — CID 112981976

IUPACN-[4-(benzylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1ccc(NCc2ccccc2)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20N2O4S/c24-28(25,19-10-11-20-21(14-19)27-13-12-26-20)23-18-8-6-17(7-9-18)22-15-16-4-2-1-3-5-16/h1-11,14,22-23H,12-13,15H2
InChIKeyTUYAPJQERCWCQD-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.87
Rot. Bonds6

About N-[4-(benzylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[4-(benzylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 112981976) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[4-(benzylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[4-(benzylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID112981976
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC NameN-[4-(benzylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1ccc(NCc2ccccc2)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20N2O4S/c24-28(25,19-10-11-20-21(14-19)27-13-12-26-20)23-18-8-6-17(7-9-18)22-15-16-4-2-1-3-5-16/h1-11,14,22-23H,12-13,15H2
InChIKeyTUYAPJQERCWCQD-UHFFFAOYSA-N
XLogP3.87
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-(benzylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide 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-[4-(pyridin-3-ylmethylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 112983088
N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1102354
N-naphthalen-2-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846619
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1334565
benzyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate
CID 35451662
N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2273106
N-[4-(cyclopropylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 112980041
N-[4-[(2S)-butan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7940763
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-ethylthiourea
CID 8603787
N-(1-benzyl-2-oxo-3,4-dihydroquinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16927386
N-(6-amino-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 60791769
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[4-(benzylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 112981976) is N-[4-(benzylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[4-(benzylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[4-(benzylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(Nc1ccc(NCc2ccccc2)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[4-(benzylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is TUYAPJQERCWCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c24-28(25,19-10-11-20-21(14-19)27-13-12-26-20)23-18-8-6-17(7-9-18)22-15-16-4-2-1-3-5-16/h1-11,14,22-23H,12-13,15H2.
What are the key properties of N-[4-(benzylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[4-(benzylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 396.47 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 112981976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).