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

C11H11BrN4O4S — CID 106465632

IUPAC2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-phenylacetic acid
SMILESCn1nnc(Br)c1S(=O)(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C11H11BrN4O4S/c1-16-10(9(12)13-15-16)21(19,20)14-8(11(17)18)7-5-3-2-4-6-7/h2-6,8,14H,1H3,(H,17,18)
InChIKeyFPBCQPGMCGNMCJ-UHFFFAOYSA-N
MW375.20 g/mol
LogP0.68
Rot. Bonds5

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

2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-phenylacetic acid (PubChem CID 106465632) has the molecular formula C11H11BrN4O4S and a molecular weight of 375.20 g/mol. Its IUPAC name is 2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-phenylacetic acid
PubChem CID106465632
Molecular FormulaC11H11BrN4O4S
Molecular Weight375.20 g/mol
Exact Mass373.97
IUPAC Name2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-phenylacetic acid
SMILESCn1nnc(Br)c1S(=O)(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C11H11BrN4O4S/c1-16-10(9(12)13-15-16)21(19,20)14-8(11(17)18)7-5-3-2-4-6-7/h2-6,8,14H,1H3,(H,17,18)
InChIKeyFPBCQPGMCGNMCJ-UHFFFAOYSA-N
XLogP0.68
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 ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(5-Bromo-3-methyltriazol-4-yl)sulfonylamino]phenyl]acetic acid
CID 103354498
2-[4-[(5-Bromo-3-methyltriazol-4-yl)sulfonylamino]phenyl]acetic acid
CID 106465665
4-[[(5-Bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]benzoic acid
CID 106465667
3-[[(5-Bromo-3-methyltriazol-4-yl)sulfonylamino]methyl]benzoic acid
CID 106465737
(2R)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-phenylacetic acid
CID 106465765
2-[2-[(5-Bromo-3-methyltriazol-4-yl)sulfonylamino]phenyl]acetic acid
CID 106465813
(2S)-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-phenylacetic acid
CID 106466184
5-bromo-N-(2-hydroxy-1-phenylethyl)-3-methyltriazole-4-sulfonamide
CID 106466829
5-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methyltriazole-4-sulfonamide
CID 106466830
5-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methyltriazole-4-sulfonamide
CID 106898536
5-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-3-methyltriazole-4-sulfonamide
CID 106898556
5-bromo-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-methyltriazole-4-sulfonamide
CID 106898584

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-phenylacetic acid?
The IUPAC name of 2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-phenylacetic acid (CID 106465632) is 2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-phenylacetic acid.
What is the SMILES notation for 2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-phenylacetic acid?
The canonical SMILES for 2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-phenylacetic acid is Cn1nnc(Br)c1S(=O)(=O)NC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-phenylacetic acid?
The InChIKey is FPBCQPGMCGNMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O4S/c1-16-10(9(12)13-15-16)21(19,20)14-8(11(17)18)7-5-3-2-4-6-7/h2-6,8,14H,1H3,(H,17,18).
What are the key properties of 2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-phenylacetic acid?
2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-2-phenylacetic acid has a molecular weight of 375.20 g/mol, XLogP of 0.68, 5 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]-2-phenylacetic acid is sourced from PubChem (CID 106465632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).