2-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]-4-methylpentanoic acid

C10H17BrN4O4S — CID 106466045

IUPAC2-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNS(=O)(=O)c1c(Br)nnn1C)C(=O)O
InChIInChI=1S/C10H17BrN4O4S/c1-6(2)4-7(10(16)17)5-12-20(18,19)9-8(11)13-14-15(9)3/h6-7,12H,4-5H2,1-3H3,(H,16,17)
InChIKeyRFWISPNJDXFKON-UHFFFAOYSA-N
MW369.24 g/mol
LogP0.60
Rot. Bonds7

About 2-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]-4-methylpentanoic acid

2-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]-4-methylpentanoic acid (PubChem CID 106466045) has the molecular formula C10H17BrN4O4S and a molecular weight of 369.24 g/mol. Its IUPAC name is 2-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]-4-methylpentanoic acid
PubChem CID106466045
Molecular FormulaC10H17BrN4O4S
Molecular Weight369.24 g/mol
Exact Mass368.02
IUPAC Name2-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNS(=O)(=O)c1c(Br)nnn1C)C(=O)O
InChIInChI=1S/C10H17BrN4O4S/c1-6(2)4-7(10(16)17)5-12-20(18,19)9-8(11)13-14-15(9)3/h6-7,12H,4-5H2,1-3H3,(H,16,17)
InChIKeyRFWISPNJDXFKON-UHFFFAOYSA-N
XLogP0.60
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-N-(2-hydroxy-4-methylpentyl)-3-methyltriazole-4-sulfonamide
CID 103354596
5-bromo-N-(2-hydroxy-3-methylbutyl)-3-methyltriazole-4-sulfonamide
CID 106466889
5-bromo-3-methyl-N-(3-methylbutyl)triazole-4-sulfonamide
CID 106467256
5-bromo-N-(3-hydroxybutyl)-3-methyltriazole-4-sulfonamide
CID 106466835
2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-N,N-dimethylacetamide
CID 103354688
5-bromo-N-(2-chloropentyl)-3-methyltriazole-4-sulfonamide
CID 106468486
5-bromo-N-(1-bromo-4-methylpentan-2-yl)-3-methyltriazole-4-sulfonamide
CID 106468442
(2S)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]pentanedioic acid
CID 106465762
(2R)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 107823966
5-bromo-3-methyl-N-prop-2-ynyltriazole-4-sulfonamide
CID 106467331
5-bromo-N-(4-bromopentan-2-yl)-3-methyltriazole-4-sulfonamide
CID 106468465
5-bromo-N-[2-(2-chloroethyl)pentyl]-3-methyltriazole-4-sulfonamide
CID 106118248

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]-4-methylpentanoic acid (CID 106466045) is 2-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]-4-methylpentanoic acid is CC(C)CC(CNS(=O)(=O)c1c(Br)nnn1C)C(=O)O.
What is the InChIKey of 2-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]-4-methylpentanoic acid?
The InChIKey is RFWISPNJDXFKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN4O4S/c1-6(2)4-7(10(16)17)5-12-20(18,19)9-8(11)13-14-15(9)3/h6-7,12H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 2-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]-4-methylpentanoic acid?
2-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]-4-methylpentanoic acid has a molecular weight of 369.24 g/mol, XLogP of 0.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 106466045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).