5-bromo-3-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]triazole-4-sulfonamide

C8H10BrN5O4S3 — CID 106466786

IUPAC5-bromo-3-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]triazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NCc1ccc(S(N)(=O)=O)s1
InChIInChI=1S/C8H10BrN5O4S3/c1-14-8(7(9)12-13-14)21(17,18)11-4-5-2-3-6(19-5)20(10,15)16/h2-3,11H,4H2,1H3,(H2,10,15,16)
InChIKeyRXRNKZTYKGSACF-UHFFFAOYSA-N
MW416.30 g/mol
LogP-0.23
Rot. Bonds5

About 5-bromo-3-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]triazole-4-sulfonamide

5-bromo-3-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]triazole-4-sulfonamide (PubChem CID 106466786) has the molecular formula C8H10BrN5O4S3 and a molecular weight of 416.30 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]triazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]triazole-4-sulfonamide
PubChem CID106466786
Molecular FormulaC8H10BrN5O4S3
Molecular Weight416.30 g/mol
Exact Mass414.91
IUPAC Name5-bromo-3-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]triazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NCc1ccc(S(N)(=O)=O)s1
InChIInChI=1S/C8H10BrN5O4S3/c1-14-8(7(9)12-13-14)21(17,18)11-4-5-2-3-6(19-5)20(10,15)16/h2-3,11H,4H2,1H3,(H2,10,15,16)
InChIKeyRXRNKZTYKGSACF-UHFFFAOYSA-N
XLogP-0.23
TPSA137.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-bromo-3-methyl-N-(2-sulfamoylethyl)triazole-4-sulfonamide
CID 106467356
N-[(5-amino-2-hydroxyphenyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide
CID 106465490
5-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)triazole-4-sulfonamide
CID 114112066
5-bromo-3-methyl-N-prop-2-ynyltriazole-4-sulfonamide
CID 106467331
5-[[(4-chlorophenyl)sulfonylamino]methyl]thiophene-2-sulfonamide
CID 43242482
5-bromo-N-(2-hydroxy-3-methylbutyl)-3-methyltriazole-4-sulfonamide
CID 106466889
5-bromo-N-but-2-ynyl-3-methyltriazole-4-sulfonamide
CID 106468202
5-bromo-N-(2-ethylsulfonylethyl)-3-methyltriazole-4-sulfonamide
CID 103354565
5-bromo-3-methyl-N-[3-(methylamino)propyl]triazole-4-sulfonamide
CID 106466972
2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-N,N-dimethylacetamide
CID 103354688
5-bromo-N-but-3-enyl-3-methyltriazole-4-sulfonamide
CID 106466294
5-[[(4-cyanophenyl)sulfonylamino]methyl]thiophene-2-sulfonamide
CID 26947458

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]triazole-4-sulfonamide?
The IUPAC name of 5-bromo-3-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]triazole-4-sulfonamide (CID 106466786) is 5-bromo-3-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]triazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-3-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]triazole-4-sulfonamide?
The canonical SMILES for 5-bromo-3-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]triazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)NCc1ccc(S(N)(=O)=O)s1.
What is the InChIKey of 5-bromo-3-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]triazole-4-sulfonamide?
The InChIKey is RXRNKZTYKGSACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN5O4S3/c1-14-8(7(9)12-13-14)21(17,18)11-4-5-2-3-6(19-5)20(10,15)16/h2-3,11H,4H2,1H3,(H2,10,15,16).
What are the key properties of 5-bromo-3-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]triazole-4-sulfonamide?
5-bromo-3-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]triazole-4-sulfonamide has a molecular weight of 416.30 g/mol, XLogP of -0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]triazole-4-sulfonamide is sourced from PubChem (CID 106466786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).