3-(aminomethyl)-5-bromo-2-fluoro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide

C9H10BrFN6O2S — CID 106051560

IUPAC3-(aminomethyl)-5-bromo-2-fluoro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide
SMILESNCc1cc(Br)cc(S(=O)(=O)NCc2nn[nH]n2)c1F
InChIInChI=1S/C9H10BrFN6O2S/c10-6-1-5(3-12)9(11)7(2-6)20(18,19)13-4-8-14-16-17-15-8/h1-2,13H,3-4,12H2,(H,14,15,16,17)
InChIKeyJSBNIVTWSRPNHR-UHFFFAOYSA-N
MW365.19 g/mol
LogP0.04
Rot. Bonds5

About 3-(aminomethyl)-5-bromo-2-fluoro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide

3-(aminomethyl)-5-bromo-2-fluoro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide (PubChem CID 106051560) has the molecular formula C9H10BrFN6O2S and a molecular weight of 365.19 g/mol. Its IUPAC name is 3-(aminomethyl)-5-bromo-2-fluoro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-5-bromo-2-fluoro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide
PubChem CID106051560
Molecular FormulaC9H10BrFN6O2S
Molecular Weight365.19 g/mol
Exact Mass363.98
IUPAC Name3-(aminomethyl)-5-bromo-2-fluoro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide
SMILESNCc1cc(Br)cc(S(=O)(=O)NCc2nn[nH]n2)c1F
InChIInChI=1S/C9H10BrFN6O2S/c10-6-1-5(3-12)9(11)7(2-6)20(18,19)13-4-8-14-16-17-15-8/h1-2,13H,3-4,12H2,(H,14,15,16,17)
InChIKeyJSBNIVTWSRPNHR-UHFFFAOYSA-N
XLogP0.04
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.19
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(aminomethyl)-3-bromo-2-methyl-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide
CID 106051610
3-(aminomethyl)-5-bromo-2-fluoro-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide
CID 106080886
3-amino-2-bromo-5-chloro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide
CID 62955847
3-(aminomethyl)-5-bromo-N-(2-butoxyethyl)-2-fluorobenzenesulfonamide
CID 106017574
4-amino-3-fluoro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide
CID 82843953
3-(aminomethyl)-5-bromo-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzenesulfonamide
CID 106078416
3-(aminomethyl)-5-bromo-2-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283753
3-(aminomethyl)-5-bromo-2-fluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide
CID 106085043
3-(aminomethyl)-5-bromo-2-fluoro-N-(6-methyl-3-pyridinyl)benzenesulfonamide
CID 106073213
3-(aminomethyl)-5-bromo-2-fluoro-N-(2-methyl-4-pyridinyl)benzenesulfonamide
CID 106071278
[3-(aminomethyl)-5-bromo-2-fluorophenyl]methanamine
CID 53474963
2-bromo-5-[(cyclopropylamino)methyl]-N-(2H-tetrazol-5-ylmethyl)furan-3-sulfonamide
CID 106051655

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-bromo-2-fluoro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-5-bromo-2-fluoro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide (CID 106051560) is 3-(aminomethyl)-5-bromo-2-fluoro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-5-bromo-2-fluoro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-5-bromo-2-fluoro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide is NCc1cc(Br)cc(S(=O)(=O)NCc2nn[nH]n2)c1F.
What is the InChIKey of 3-(aminomethyl)-5-bromo-2-fluoro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is JSBNIVTWSRPNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFN6O2S/c10-6-1-5(3-12)9(11)7(2-6)20(18,19)13-4-8-14-16-17-15-8/h1-2,13H,3-4,12H2,(H,14,15,16,17).
What are the key properties of 3-(aminomethyl)-5-bromo-2-fluoro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide?
3-(aminomethyl)-5-bromo-2-fluoro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 365.19 g/mol, XLogP of 0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-bromo-2-fluoro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106051560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).