3-(aminomethyl)-5-bromo-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzenesulfonamide

C12H16BrFN2O2S3 — CID 106078416

IUPAC3-(aminomethyl)-5-bromo-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzenesulfonamide
SMILESNCc1cc(Br)cc(S(=O)(=O)NCC2CSCCS2)c1F
InChIInChI=1S/C12H16BrFN2O2S3/c13-9-3-8(5-15)12(14)11(4-9)21(17,18)16-6-10-7-19-1-2-20-10/h3-4,10,16H,1-2,5-7,15H2
InChIKeyMFUJJNMXANDVPO-UHFFFAOYSA-N
MW415.38 g/mol
LogP2.17
Rot. Bonds5

About 3-(aminomethyl)-5-bromo-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzenesulfonamide

3-(aminomethyl)-5-bromo-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzenesulfonamide (PubChem CID 106078416) has the molecular formula C12H16BrFN2O2S3 and a molecular weight of 415.38 g/mol. Its IUPAC name is 3-(aminomethyl)-5-bromo-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-5-bromo-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzenesulfonamide
PubChem CID106078416
Molecular FormulaC12H16BrFN2O2S3
Molecular Weight415.38 g/mol
Exact Mass413.95
IUPAC Name3-(aminomethyl)-5-bromo-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzenesulfonamide
SMILESNCc1cc(Br)cc(S(=O)(=O)NCC2CSCCS2)c1F
InChIInChI=1S/C12H16BrFN2O2S3/c13-9-3-8(5-15)12(14)11(4-9)21(17,18)16-6-10-7-19-1-2-20-10/h3-4,10,16H,1-2,5-7,15H2
InChIKeyMFUJJNMXANDVPO-UHFFFAOYSA-N
XLogP2.17
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dibromo-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide
CID 113253321
3-(aminomethyl)-2,5-dichloro-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide
CID 106078374
3-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-2-methylbenzenesulfonamide
CID 106078424
4-bromo-2-chloro-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide
CID 113253324
N-(1,4-dithian-2-ylmethyl)-2-fluorobenzenesulfonamide
CID 115685195
5-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-2-methylthiophene-3-sulfonamide
CID 106078465
3-(aminomethyl)-5-bromo-2-fluoro-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide
CID 106080886
2-[(sulfamoylamino)methyl]-1,4-dithiane
CID 115688641
2-bromo-N-(1,4-dithian-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide
CID 106078422
3-(aminomethyl)-5-bromo-2-fluoro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide
CID 106051560
3-(aminomethyl)-5-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide
CID 106017574
N-[[(2S)-1,4-dithian-2-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 95975392

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-bromo-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-5-bromo-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzenesulfonamide (CID 106078416) is 3-(aminomethyl)-5-bromo-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-5-bromo-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-5-bromo-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzenesulfonamide is NCc1cc(Br)cc(S(=O)(=O)NCC2CSCCS2)c1F.
What is the InChIKey of 3-(aminomethyl)-5-bromo-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzenesulfonamide?
The InChIKey is MFUJJNMXANDVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O2S3/c13-9-3-8(5-15)12(14)11(4-9)21(17,18)16-6-10-7-19-1-2-20-10/h3-4,10,16H,1-2,5-7,15H2.
What are the key properties of 3-(aminomethyl)-5-bromo-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzenesulfonamide?
3-(aminomethyl)-5-bromo-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzenesulfonamide has a molecular weight of 415.38 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-bromo-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 106078416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).