4-(aminomethyl)-2-bromo-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

C11H14BrN5O2S — CID 106093481

IUPAC4-(aminomethyl)-2-bromo-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1cnc(CNS(=O)(=O)c2ccc(CN)cc2Br)n1
InChIInChI=1S/C11H14BrN5O2S/c1-17-7-14-11(16-17)6-15-20(18,19)10-3-2-8(5-13)4-9(10)12/h2-4,7,15H,5-6,13H2,1H3
InChIKeyOOAUJZLIQMNDNO-UHFFFAOYSA-N
MW360.24 g/mol
LogP0.51
Rot. Bonds5

About 4-(aminomethyl)-2-bromo-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

4-(aminomethyl)-2-bromo-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 106093481) has the molecular formula C11H14BrN5O2S and a molecular weight of 360.24 g/mol. Its IUPAC name is 4-(aminomethyl)-2-bromo-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-2-bromo-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID106093481
Molecular FormulaC11H14BrN5O2S
Molecular Weight360.24 g/mol
Exact Mass359.01
IUPAC Name4-(aminomethyl)-2-bromo-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1cnc(CNS(=O)(=O)c2ccc(CN)cc2Br)n1
InChIInChI=1S/C11H14BrN5O2S/c1-17-7-14-11(16-17)6-15-20(18,19)10-3-2-8(5-13)4-9(10)12/h2-4,7,15H,5-6,13H2,1H3
InChIKeyOOAUJZLIQMNDNO-UHFFFAOYSA-N
XLogP0.51
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(aminomethyl)-2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106411026
3-bromo-5-(hydroxymethyl)-2-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106002402
3-(aminomethyl)-2,4-dichloro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106093525
4-(aminomethyl)-2-bromo-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 106030727
4-(aminomethyl)-2-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 106083522
4-(aminomethyl)-2-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide
CID 107975735
1-methyl-3-[(sulfamoylamino)methyl]-1,2,4-triazole
CID 103882779
5-(aminomethyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]thiophene-3-sulfonamide
CID 106093482
4-(aminomethyl)-2-bromo-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055573
4-(cyanomethyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 103883887
3-amino-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 104868500
4-(aminomethyl)-2-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]benzenesulfonamide
CID 106087070

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-bromo-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-2-bromo-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 106093481) is 4-(aminomethyl)-2-bromo-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-2-bromo-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-2-bromo-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cn1cnc(CNS(=O)(=O)c2ccc(CN)cc2Br)n1.
What is the InChIKey of 4-(aminomethyl)-2-bromo-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is OOAUJZLIQMNDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN5O2S/c1-17-7-14-11(16-17)6-15-20(18,19)10-3-2-8(5-13)4-9(10)12/h2-4,7,15H,5-6,13H2,1H3.
What are the key properties of 4-(aminomethyl)-2-bromo-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
4-(aminomethyl)-2-bromo-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 360.24 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-bromo-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106093481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).