1-[[3-(bromomethyl)-2-fluoro-6H-benzo[c]chromen-8-yl]sulfonyl]azetidine

C17H15BrFNO3S — CID 171048783

IUPAC1-[[3-(bromomethyl)-2-fluoro-6H-benzo[c]chromen-8-yl]sulfonyl]azetidine
SMILESO=S(=O)(c1ccc2c(c1)COc1cc(CBr)c(F)cc1-2)N1CCC1
InChIInChI=1S/C17H15BrFNO3S/c18-9-11-7-17-15(8-16(11)19)14-3-2-13(6-12(14)10-23-17)24(21,22)20-4-1-5-20/h2-3,6-8H,1,4-5,9-10H2
InChIKeyJYGSUFSQHINJLS-UHFFFAOYSA-N
MW412.28 g/mol
LogP3.67
Rot. Bonds3

About 1-[[3-(bromomethyl)-2-fluoro-6H-benzo[c]chromen-8-yl]sulfonyl]azetidine

1-[[3-(bromomethyl)-2-fluoro-6H-benzo[c]chromen-8-yl]sulfonyl]azetidine (PubChem CID 171048783) has the molecular formula C17H15BrFNO3S and a molecular weight of 412.28 g/mol. Its IUPAC name is 1-[[3-(bromomethyl)-2-fluoro-6H-benzo[c]chromen-8-yl]sulfonyl]azetidine.

Molecular Properties

Compound Name1-[[3-(bromomethyl)-2-fluoro-6H-benzo[c]chromen-8-yl]sulfonyl]azetidine
PubChem CID171048783
Molecular FormulaC17H15BrFNO3S
Molecular Weight412.28 g/mol
Exact Mass410.99
IUPAC Name1-[[3-(bromomethyl)-2-fluoro-6H-benzo[c]chromen-8-yl]sulfonyl]azetidine
SMILESO=S(=O)(c1ccc2c(c1)COc1cc(CBr)c(F)cc1-2)N1CCC1
InChIInChI=1S/C17H15BrFNO3S/c18-9-11-7-17-15(8-16(11)19)14-3-2-13(6-12(14)10-23-17)24(21,22)20-4-1-5-20/h2-3,6-8H,1,4-5,9-10H2
InChIKeyJYGSUFSQHINJLS-UHFFFAOYSA-N
XLogP3.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[[3-(bromomethyl)-2-fluoro-6H-benzo[c]chromen-8-yl]sulfonyl]azetidine 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

(2-fluoro-8-methylsulfonyl-6H-benzo[c]chromen-3-yl)methanol
CID 171048888
1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane
CID 55511916
1-(3,4-difluorophenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
CID 110799661
(5R)-3-[4-[4-(azetidin-1-ylsulfonyl)phenyl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-ol
CID 155004548
3-(bromomethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine
CID 80673180
1-(4-bromo-3-fluorophenyl)sulfonyl-4-methyl-1,4-diazepane
CID 113349608
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
1-[4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 75399279
[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methanol
CID 43589686
4-(bromomethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine
CID 80668443
1-(2,5-difluoro-4-propylphenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 25243745
[(3R,4R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-fluoropiperidin-4-yl]methanol
CID 169128286

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(bromomethyl)-2-fluoro-6H-benzo[c]chromen-8-yl]sulfonyl]azetidine?
The IUPAC name of 1-[[3-(bromomethyl)-2-fluoro-6H-benzo[c]chromen-8-yl]sulfonyl]azetidine (CID 171048783) is 1-[[3-(bromomethyl)-2-fluoro-6H-benzo[c]chromen-8-yl]sulfonyl]azetidine.
What is the SMILES notation for 1-[[3-(bromomethyl)-2-fluoro-6H-benzo[c]chromen-8-yl]sulfonyl]azetidine?
The canonical SMILES for 1-[[3-(bromomethyl)-2-fluoro-6H-benzo[c]chromen-8-yl]sulfonyl]azetidine is O=S(=O)(c1ccc2c(c1)COc1cc(CBr)c(F)cc1-2)N1CCC1.
What is the InChIKey of 1-[[3-(bromomethyl)-2-fluoro-6H-benzo[c]chromen-8-yl]sulfonyl]azetidine?
The InChIKey is JYGSUFSQHINJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO3S/c18-9-11-7-17-15(8-16(11)19)14-3-2-13(6-12(14)10-23-17)24(21,22)20-4-1-5-20/h2-3,6-8H,1,4-5,9-10H2.
What are the key properties of 1-[[3-(bromomethyl)-2-fluoro-6H-benzo[c]chromen-8-yl]sulfonyl]azetidine?
1-[[3-(bromomethyl)-2-fluoro-6H-benzo[c]chromen-8-yl]sulfonyl]azetidine has a molecular weight of 412.28 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(bromomethyl)-2-fluoro-6H-benzo[c]chromen-8-yl]sulfonyl]azetidine is sourced from PubChem (CID 171048783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).