1-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid

C11H17BrN4O4S — CID 106466109

IUPAC1-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCn1nnc(Br)c1S(=O)(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C11H17BrN4O4S/c1-16-9(8(12)14-15-16)21(19,20)13-7-11(10(17)18)5-3-2-4-6-11/h13H,2-7H2,1H3,(H,17,18)
InChIKeyHMNPBJBJGLKDQG-UHFFFAOYSA-N
MW381.25 g/mol
LogP0.89
Rot. Bonds5

About 1-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid

1-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 106466109) has the molecular formula C11H17BrN4O4S and a molecular weight of 381.25 g/mol. Its IUPAC name is 1-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID106466109
Molecular FormulaC11H17BrN4O4S
Molecular Weight381.25 g/mol
Exact Mass380.02
IUPAC Name1-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCn1nnc(Br)c1S(=O)(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C11H17BrN4O4S/c1-16-9(8(12)14-15-16)21(19,20)13-7-11(10(17)18)5-3-2-4-6-11/h13H,2-7H2,1H3,(H,17,18)
InChIKeyHMNPBJBJGLKDQG-UHFFFAOYSA-N
XLogP0.89
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-aminocycloheptyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide
CID 106466962
5-bromo-3-methyl-N-[(1-methylsulfanylcyclopropyl)methyl]triazole-4-sulfonamide
CID 107270976
2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-N,N-dimethylacetamide
CID 103354688
4-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 106466031
5-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]oxolane-2-carboxylic acid
CID 106466043
5-bromo-3-methyl-N-[3-(methylamino)propyl]triazole-4-sulfonamide
CID 106466972
5-bromo-3-methyl-N-prop-2-ynyltriazole-4-sulfonamide
CID 106467331
5-bromo-N-[1-(chloromethyl)cyclobutyl]-3-methyltriazole-4-sulfonamide
CID 106468498
5-bromo-N-but-2-ynyl-3-methyltriazole-4-sulfonamide
CID 106468202
5-bromo-3-methyl-N-(2-sulfamoylethyl)triazole-4-sulfonamide
CID 106467356
5-bromo-N-(2-ethylsulfonylethyl)-3-methyltriazole-4-sulfonamide
CID 103354565
5-bromo-N-(3-hydroxybutyl)-3-methyltriazole-4-sulfonamide
CID 106466835

Frequently Asked Questions

What is the IUPAC name of 1-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid (CID 106466109) is 1-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid is Cn1nnc(Br)c1S(=O)(=O)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is HMNPBJBJGLKDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O4S/c1-16-9(8(12)14-15-16)21(19,20)13-7-11(10(17)18)5-3-2-4-6-11/h13H,2-7H2,1H3,(H,17,18).
What are the key properties of 1-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
1-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 381.25 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106466109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).