2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluorobenzenesulfonamide

C15H13ClFNO4S — CID 134040418

IUPAC2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC1COc2ccccc2O1)c1ccc(F)cc1Cl
InChIInChI=1S/C15H13ClFNO4S/c16-12-7-10(17)5-6-15(12)23(19,20)18-8-11-9-21-13-3-1-2-4-14(13)22-11/h1-7,11,18H,8-9H2
InChIKeyLAKIAYQGDUXTHY-UHFFFAOYSA-N
MW357.79 g/mol
LogP2.60
Rot. Bonds4

About 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluorobenzenesulfonamide

2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluorobenzenesulfonamide (PubChem CID 134040418) has the molecular formula C15H13ClFNO4S and a molecular weight of 357.79 g/mol. Its IUPAC name is 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluorobenzenesulfonamide
PubChem CID134040418
Molecular FormulaC15H13ClFNO4S
Molecular Weight357.79 g/mol
Exact Mass357.02
IUPAC Name2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC1COc2ccccc2O1)c1ccc(F)cc1Cl
InChIInChI=1S/C15H13ClFNO4S/c16-12-7-10(17)5-6-15(12)23(19,20)18-8-11-9-21-13-3-1-2-4-14(13)22-11/h1-7,11,18H,8-9H2
InChIKeyLAKIAYQGDUXTHY-UHFFFAOYSA-N
XLogP2.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,4-dimethylbenzenesulfonamide
CID 51169107
6-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
CID 94870936
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 99645862
ethane;(3S)-3-[(sulfamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine
CID 91396275
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethylbenzenesulfonamide
CID 51182528
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethoxybenzenesulfonamide
CID 51169117
methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)benzoate
CID 133250840
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 6976625
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 100583918
2-chloro-N-[2-[(2-chloro-4-fluorophenyl)sulfonylamino]ethyl]-4-fluorobenzenesulfonamide
CID 52565640
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1-sulfonamide
CID 61250075
4-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide
CID 26006052

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluorobenzenesulfonamide?
The IUPAC name of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluorobenzenesulfonamide (CID 134040418) is 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluorobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluorobenzenesulfonamide is O=S(=O)(NCC1COc2ccccc2O1)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluorobenzenesulfonamide?
The InChIKey is LAKIAYQGDUXTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO4S/c16-12-7-10(17)5-6-15(12)23(19,20)18-8-11-9-21-13-3-1-2-4-14(13)22-11/h1-7,11,18H,8-9H2.
What are the key properties of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluorobenzenesulfonamide?
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluorobenzenesulfonamide has a molecular weight of 357.79 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 134040418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).