5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]benzenesulfonamide

C12H16BrN5O2S — CID 106077026

IUPAC5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]benzenesulfonamide
SMILESNCc1ccc(Br)c(S(=O)(=O)NCCCn2ccnn2)c1
InChIInChI=1S/C12H16BrN5O2S/c13-11-3-2-10(9-14)8-12(11)21(19,20)16-4-1-6-18-7-5-15-17-18/h2-3,5,7-8,16H,1,4,6,9,14H2
InChIKeyWSAQGLYCNVKGSG-UHFFFAOYSA-N
MW374.26 g/mol
LogP0.87
Rot. Bonds7

About 5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]benzenesulfonamide

5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]benzenesulfonamide (PubChem CID 106077026) has the molecular formula C12H16BrN5O2S and a molecular weight of 374.26 g/mol. Its IUPAC name is 5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]benzenesulfonamide
PubChem CID106077026
Molecular FormulaC12H16BrN5O2S
Molecular Weight374.26 g/mol
Exact Mass373.02
IUPAC Name5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]benzenesulfonamide
SMILESNCc1ccc(Br)c(S(=O)(=O)NCCCn2ccnn2)c1
InChIInChI=1S/C12H16BrN5O2S/c13-11-3-2-10(9-14)8-12(11)21(19,20)16-4-1-6-18-7-5-15-17-18/h2-3,5,7-8,16H,1,4,6,9,14H2
InChIKeyWSAQGLYCNVKGSG-UHFFFAOYSA-N
XLogP0.87
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-2-fluoro-N-[3-(triazol-1-yl)propyl]benzenesulfonamide
CID 106077035
5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]thiophene-3-sulfonamide
CID 106077061
5-(aminomethyl)-2,3-dimethyl-N-[2-(triazol-1-yl)ethyl]benzenesulfonamide
CID 106077256
5-(aminomethyl)-2-methyl-N-[3-(triazol-1-yl)propyl]thiophene-3-sulfonamide
CID 106077042
5-(aminomethyl)-2-bromo-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077537
2-(aminomethyl)-5-fluoro-N-[2-(triazol-1-yl)ethyl]benzenesulfonamide
CID 106077186
4-bromo-2-chloro-N-[2-(triazol-1-yl)ethyl]benzenesulfonamide
CID 113375159
4-bromo-2-fluoro-N-[2-(triazol-1-yl)ethyl]benzenesulfonamide
CID 116528824
4-amino-N-[2-(triazol-1-yl)ethyl]pyridine-3-sulfonamide
CID 113413216
5-(aminomethyl)-2-bromo-N-(pyrimidin-4-ylmethyl)benzenesulfonamide
CID 106092595
5-(aminomethyl)-2-bromo-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 106030802
5-(aminomethyl)-2-methyl-N-[2-(triazol-1-yl)ethyl]thiophene-3-sulfonamide
CID 106077262

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]benzenesulfonamide (CID 106077026) is 5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]benzenesulfonamide is NCc1ccc(Br)c(S(=O)(=O)NCCCn2ccnn2)c1.
What is the InChIKey of 5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]benzenesulfonamide?
The InChIKey is WSAQGLYCNVKGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5O2S/c13-11-3-2-10(9-14)8-12(11)21(19,20)16-4-1-6-18-7-5-15-17-18/h2-3,5,7-8,16H,1,4,6,9,14H2.
What are the key properties of 5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]benzenesulfonamide?
5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]benzenesulfonamide has a molecular weight of 374.26 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 106077026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).