N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C18H21FN2O4S — CID 41455072

IUPACN-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCN(C)[C@@H](CNS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O4S/c1-21(2)16(13-3-5-14(19)6-4-13)12-20-26(22,23)15-7-8-17-18(11-15)25-10-9-24-17/h3-8,11,16,20H,9-10,12H2,1-2H3/t16-/m0/s1
InChIKeyDBLZCOVXDUAZIY-INIZCTEOSA-N
MW380.44 g/mol
LogP2.18
Rot. Bonds6

About N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 41455072) has the molecular formula C18H21FN2O4S and a molecular weight of 380.44 g/mol. Its IUPAC name is N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID41455072
Molecular FormulaC18H21FN2O4S
Molecular Weight380.44 g/mol
Exact Mass380.12
IUPAC NameN-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCN(C)[C@@H](CNS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O4S/c1-21(2)16(13-3-5-14(19)6-4-13)12-20-26(22,23)15-7-8-17-18(11-15)25-10-9-24-17/h3-8,11,16,20H,9-10,12H2,1-2H3/t16-/m0/s1
InChIKeyDBLZCOVXDUAZIY-INIZCTEOSA-N
XLogP2.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42344702
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-4-fluorobenzenesulfonamide
CID 20962685
N-[(2R)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 42344442
N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110279885
N-(3-amino-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55102421
N-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 41193748
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-(4-fluorophenyl)ethyl]-N-methylpropanamide
CID 55463644
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 42988320
N-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-fluorobenzenesulfonamide
CID 7497842
3-chloro-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-fluorobenzenesulfonamide
CID 124759644
N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 90485725
N-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 63299069

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 41455072) is N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CN(C)[C@@H](CNS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(F)cc1.
What is the InChIKey of N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is DBLZCOVXDUAZIY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21FN2O4S/c1-21(2)16(13-3-5-14(19)6-4-13)12-20-26(22,23)15-7-8-17-18(11-15)25-10-9-24-17/h3-8,11,16,20H,9-10,12H2,1-2H3/t16-/m0/s1.
What are the key properties of N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 380.44 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 41455072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).