5-(aminomethyl)-2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C11H14BrN5O2S — CID 106013548

IUPAC5-(aminomethyl)-2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCc1cc(CN)cc(S(=O)(=O)NCc2ncn[nH]2)c1Br
InChIInChI=1S/C11H14BrN5O2S/c1-7-2-8(4-13)3-9(11(7)12)20(18,19)16-5-10-14-6-15-17-10/h2-3,6,16H,4-5,13H2,1H3,(H,14,15,17)
InChIKeyKSDIEAJEHZDMCY-UHFFFAOYSA-N
MW360.24 g/mol
LogP0.81
Rot. Bonds5

About 5-(aminomethyl)-2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

5-(aminomethyl)-2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 106013548) has the molecular formula C11H14BrN5O2S and a molecular weight of 360.24 g/mol. Its IUPAC name is 5-(aminomethyl)-2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID106013548
Molecular FormulaC11H14BrN5O2S
Molecular Weight360.24 g/mol
Exact Mass359.01
IUPAC Name5-(aminomethyl)-2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCc1cc(CN)cc(S(=O)(=O)NCc2ncn[nH]2)c1Br
InChIInChI=1S/C11H14BrN5O2S/c1-7-2-8(4-13)3-9(11(7)12)20(18,19)16-5-10-14-6-15-17-10/h2-3,6,16H,4-5,13H2,1H3,(H,14,15,17)
InChIKeyKSDIEAJEHZDMCY-UHFFFAOYSA-N
XLogP0.81
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(aminomethyl)-2-bromo-3-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 114364644
5-(aminomethyl)-2-bromo-N-(furan-3-ylmethyl)-3-methylbenzenesulfonamide
CID 114365803
2-amino-4-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 61113449
3-amino-2,5-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 79889488
5-(aminomethyl)-2-bromo-3-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055720
4-bromo-2-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 60982560
2-chloro-5-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013219
5-(aminomethyl)-3-bromo-N-(1H-imidazol-2-ylmethyl)-2-methylbenzenesulfonamide
CID 106069335
5-(aminomethyl)-2-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106433714
methyl 5-bromo-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylate
CID 60983211
2-bromo-5-(ethylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)furan-3-sulfonamide
CID 106013304
5-(aminomethyl)-1-propan-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-3-sulfonamide
CID 106013409

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 106013548) is 5-(aminomethyl)-2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is Cc1cc(CN)cc(S(=O)(=O)NCc2ncn[nH]2)c1Br.
What is the InChIKey of 5-(aminomethyl)-2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is KSDIEAJEHZDMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN5O2S/c1-7-2-8(4-13)3-9(11(7)12)20(18,19)16-5-10-14-6-15-17-10/h2-3,6,16H,4-5,13H2,1H3,(H,14,15,17).
What are the key properties of 5-(aminomethyl)-2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
5-(aminomethyl)-2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 360.24 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106013548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).