1-(4-bromo-2-fluorophenyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylmethanesulfonamide

C18H19BrFNO4S — CID 95734915

IUPAC1-(4-bromo-2-fluorophenyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylmethanesulfonamide
SMILESCCN(C[C@H]1COc2ccccc2O1)S(=O)(=O)Cc1ccc(Br)cc1F
InChIInChI=1S/C18H19BrFNO4S/c1-2-21(10-15-11-24-17-5-3-4-6-18(17)25-15)26(22,23)12-13-7-8-14(19)9-16(13)20/h3-9,15H,2,10-12H2,1H3/t15-/m0/s1
InChIKeyCNLYTWCSJWAARU-HNNXBMFYSA-N
MW444.32 g/mol
LogP3.58
Rot. Bonds6

About 1-(4-bromo-2-fluorophenyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylmethanesulfonamide

1-(4-bromo-2-fluorophenyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylmethanesulfonamide (PubChem CID 95734915) has the molecular formula C18H19BrFNO4S and a molecular weight of 444.32 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylmethanesulfonamide.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylmethanesulfonamide
PubChem CID95734915
Molecular FormulaC18H19BrFNO4S
Molecular Weight444.32 g/mol
Exact Mass443.02
IUPAC Name1-(4-bromo-2-fluorophenyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylmethanesulfonamide
SMILESCCN(C[C@H]1COc2ccccc2O1)S(=O)(=O)Cc1ccc(Br)cc1F
InChIInChI=1S/C18H19BrFNO4S/c1-2-21(10-15-11-24-17-5-3-4-6-18(17)25-15)26(22,23)12-13-7-8-14(19)9-16(13)20/h3-9,15H,2,10-12H2,1H3/t15-/m0/s1
InChIKeyCNLYTWCSJWAARU-HNNXBMFYSA-N
XLogP3.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)sulfamoyl]-N,N-dimethylpropanamide
CID 86819904
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-(2-fluorophenyl)acetamide
CID 78771801
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylethanesulfonamide
CID 42925286
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-iodo-N-methylbenzamide
CID 112791992
6-bromo-2-ethyl-2,3-dihydro-1,4-benzodioxine
CID 123581940
4-(diethylsulfamoyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 43009629
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutane-1-sulfonamide
CID 116815002
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 55684847
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(tetrazol-1-yl)ethanesulfonamide
CID 146104977
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]acetic acid
CID 43362091
N-[(4-bromo-2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 115651371
4-bromo-N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]benzamide
CID 112771731

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylmethanesulfonamide?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylmethanesulfonamide (CID 95734915) is 1-(4-bromo-2-fluorophenyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylmethanesulfonamide.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylmethanesulfonamide?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylmethanesulfonamide is CCN(C[C@H]1COc2ccccc2O1)S(=O)(=O)Cc1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylmethanesulfonamide?
The InChIKey is CNLYTWCSJWAARU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19BrFNO4S/c1-2-21(10-15-11-24-17-5-3-4-6-18(17)25-15)26(22,23)12-13-7-8-14(19)9-16(13)20/h3-9,15H,2,10-12H2,1H3/t15-/m0/s1.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylmethanesulfonamide?
1-(4-bromo-2-fluorophenyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylmethanesulfonamide has a molecular weight of 444.32 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 95734915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).