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

C10H14BrN5O2S2 — CID 106077061

IUPAC5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]thiophene-3-sulfonamide
SMILESNCc1cc(S(=O)(=O)NCCCn2ccnn2)c(Br)s1
InChIInChI=1S/C10H14BrN5O2S2/c11-10-9(6-8(7-12)19-10)20(17,18)14-2-1-4-16-5-3-13-15-16/h3,5-6,14H,1-2,4,7,12H2
InChIKeyVNKMIFJEAALNQM-UHFFFAOYSA-N
MW380.29 g/mol
LogP0.93
Rot. Bonds7

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

5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]thiophene-3-sulfonamide (PubChem CID 106077061) has the molecular formula C10H14BrN5O2S2 and a molecular weight of 380.29 g/mol. Its IUPAC name is 5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]thiophene-3-sulfonamide
PubChem CID106077061
Molecular FormulaC10H14BrN5O2S2
Molecular Weight380.29 g/mol
Exact Mass378.98
IUPAC Name5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]thiophene-3-sulfonamide
SMILESNCc1cc(S(=O)(=O)NCCCn2ccnn2)c(Br)s1
InChIInChI=1S/C10H14BrN5O2S2/c11-10-9(6-8(7-12)19-10)20(17,18)14-2-1-4-16-5-3-13-15-16/h3,5-6,14H,1-2,4,7,12H2
InChIKeyVNKMIFJEAALNQM-UHFFFAOYSA-N
XLogP0.93
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(aminomethyl)-2-methyl-N-[3-(triazol-1-yl)propyl]thiophene-3-sulfonamide
CID 106077042
5-(aminomethyl)-2-methyl-N-[2-(triazol-1-yl)ethyl]thiophene-3-sulfonamide
CID 106077262
5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]benzenesulfonamide
CID 106077026
4-(aminomethyl)-2-fluoro-N-[3-(triazol-1-yl)propyl]benzenesulfonamide
CID 106077035
5-(aminomethyl)-2-bromo-N-[4-(dimethylamino)butyl]thiophene-3-sulfonamide
CID 106051850
5-(aminomethyl)-2-bromo-N-[2-(dimethylamino)ethyl]thiophene-3-sulfonamide
CID 114138920
5-(aminomethyl)-N-[2-(triazol-1-yl)ethyl]thiophene-3-sulfonamide
CID 106077153
5-(aminomethyl)-2-bromo-N-(2-ethoxyethyl)thiophene-3-sulfonamide
CID 106020201
5-(aminomethyl)-2-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-3-sulfonamide
CID 106082684
2-(aminomethyl)-5-fluoro-N-[2-(triazol-1-yl)ethyl]benzenesulfonamide
CID 106077186
5-(aminomethyl)-2,3-dimethyl-N-[2-(triazol-1-yl)ethyl]benzenesulfonamide
CID 106077256
5-(ethylaminomethyl)-N-[3-(triazol-1-yl)propyl]thiophene-2-sulfonamide
CID 106077013

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]thiophene-3-sulfonamide?
The IUPAC name of 5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]thiophene-3-sulfonamide (CID 106077061) is 5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]thiophene-3-sulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]thiophene-3-sulfonamide?
The canonical SMILES for 5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]thiophene-3-sulfonamide is NCc1cc(S(=O)(=O)NCCCn2ccnn2)c(Br)s1.
What is the InChIKey of 5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]thiophene-3-sulfonamide?
The InChIKey is VNKMIFJEAALNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN5O2S2/c11-10-9(6-8(7-12)19-10)20(17,18)14-2-1-4-16-5-3-13-15-16/h3,5-6,14H,1-2,4,7,12H2.
What are the key properties of 5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]thiophene-3-sulfonamide?
5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]thiophene-3-sulfonamide has a molecular weight of 380.29 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]thiophene-3-sulfonamide is sourced from PubChem (CID 106077061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).