2-[4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]phenyl]acetic acid

C11H11BrN4O4S — CID 106465665

IUPAC2-[4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]phenyl]acetic acid
SMILESCn1nnc(Br)c1S(=O)(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C11H11BrN4O4S/c1-16-11(10(12)13-15-16)21(19,20)14-8-4-2-7(3-5-8)6-9(17)18/h2-5,14H,6H2,1H3,(H,17,18)
InChIKeyJOPFGMGWDQJZHN-UHFFFAOYSA-N
MW375.20 g/mol
LogP1.01
Rot. Bonds5

About 2-[4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]phenyl]acetic acid

2-[4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]phenyl]acetic acid (PubChem CID 106465665) has the molecular formula C11H11BrN4O4S and a molecular weight of 375.20 g/mol. Its IUPAC name is 2-[4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]phenyl]acetic acid
PubChem CID106465665
Molecular FormulaC11H11BrN4O4S
Molecular Weight375.20 g/mol
Exact Mass373.97
IUPAC Name2-[4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]phenyl]acetic acid
SMILESCn1nnc(Br)c1S(=O)(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C11H11BrN4O4S/c1-16-11(10(12)13-15-16)21(19,20)14-8-4-2-7(3-5-8)6-9(17)18/h2-5,14H,6H2,1H3,(H,17,18)
InChIKeyJOPFGMGWDQJZHN-UHFFFAOYSA-N
XLogP1.01
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.20
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]phenyl]acetic acid (CID 106465665) is 2-[4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]phenyl]acetic acid is Cn1nnc(Br)c1S(=O)(=O)Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]phenyl]acetic acid?
The InChIKey is JOPFGMGWDQJZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O4S/c1-16-11(10(12)13-15-16)21(19,20)14-8-4-2-7(3-5-8)6-9(17)18/h2-5,14H,6H2,1H3,(H,17,18).
What are the key properties of 2-[4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]phenyl]acetic acid?
2-[4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]phenyl]acetic acid has a molecular weight of 375.20 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]phenyl]acetic acid is sourced from PubChem (CID 106465665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).