N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide

C16H16FNO4S — CID 99645862

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC[C@@H]2COc3ccccc3O2)ccc1F
InChIInChI=1S/C16H16FNO4S/c1-11-8-13(6-7-14(11)17)23(19,20)18-9-12-10-21-15-4-2-3-5-16(15)22-12/h2-8,12,18H,9-10H2,1H3/t12-/m1/s1
InChIKeyOXGBGPJXKSODHK-GFCCVEGCSA-N
MW337.37 g/mol
LogP2.25
Rot. Bonds4

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide (PubChem CID 99645862) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide
PubChem CID99645862
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC[C@@H]2COc3ccccc3O2)ccc1F
InChIInChI=1S/C16H16FNO4S/c1-11-8-13(6-7-14(11)17)23(19,20)18-9-12-10-21-15-4-2-3-5-16(15)22-12/h2-8,12,18H,9-10H2,1H3/t12-/m1/s1
InChIKeyOXGBGPJXKSODHK-GFCCVEGCSA-N
XLogP2.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 32940565
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethylbenzenesulfonamide
CID 51182528
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 6976625
N-[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)-2-methylsulfanylphenyl]-2-methylpropanamide
CID 133250877
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,4-dimethylbenzenesulfonamide
CID 51169107
methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)benzoate
CID 133250840
methyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]benzoate
CID 31758735
5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]-2-methoxy-N-methylbenzamide
CID 100578461
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluorobenzenesulfonamide
CID 134040418
ethane;(3S)-3-[(sulfamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine
CID 91396275
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 6931804
6-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
CID 94870936

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide (CID 99645862) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NC[C@@H]2COc3ccccc3O2)ccc1F.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide?
The InChIKey is OXGBGPJXKSODHK-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16FNO4S/c1-11-8-13(6-7-14(11)17)23(19,20)18-9-12-10-21-15-4-2-3-5-16(15)22-12/h2-8,12,18H,9-10H2,1H3/t12-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide has a molecular weight of 337.37 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 99645862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).