2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-cyclopropylpropanoic acid

C13H16BrNO4S — CID 43361648

IUPAC2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-cyclopropylpropanoic acid
SMILESCc1ccc(S(=O)(=O)NC(C)(C(=O)O)C2CC2)c(Br)c1
InChIInChI=1S/C13H16BrNO4S/c1-8-3-6-11(10(14)7-8)20(18,19)15-13(2,12(16)17)9-4-5-9/h3,6-7,9,15H,4-5H2,1-2H3,(H,16,17)
InChIKeyVRHAPNNUPCSLPE-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.29
Rot. Bonds5

About 2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-cyclopropylpropanoic acid

2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-cyclopropylpropanoic acid (PubChem CID 43361648) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-cyclopropylpropanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-cyclopropylpropanoic acid
PubChem CID43361648
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-cyclopropylpropanoic acid
SMILESCc1ccc(S(=O)(=O)NC(C)(C(=O)O)C2CC2)c(Br)c1
InChIInChI=1S/C13H16BrNO4S/c1-8-3-6-11(10(14)7-8)20(18,19)15-13(2,12(16)17)9-4-5-9/h3,6-7,9,15H,4-5H2,1-2H3,(H,16,17)
InChIKeyVRHAPNNUPCSLPE-UHFFFAOYSA-N
XLogP2.29
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3''-Bromo-biphenyl-4-sulfonylamino)-3-methyl-butyric acid
CID 10692994
2-(4''-Bromo-biphenyl-4-sulfonylamino)-4-methyl-pentanoic acid
CID 10717308
2-Cyclopropyl-2-[(3-fluoro-4-methylphenyl)sulfonylamino]propanoic acid
CID 43361637
2-[(2-Bromo-4,6-difluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid
CID 43361661
2-[(2-Bromo-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid
CID 60823890
2-[(2-Bromo-4-fluorophenyl)sulfonylamino]-2-methylpentanoic acid
CID 60824678
2-[(2-Bromo-4-methylphenyl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790460
2-[(4-Bromo-3-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid
CID 107649857
2-[(4-Bromo-2-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid
CID 116527308
2-Cyclopropyl-2-[[4-(1,1-difluoroethyl)phenyl]sulfonylamino]propanoic acid
CID 166287938
2-[(2-Bromophenyl)sulfonylamino]-4-methylpentanoic acid
CID 18679350
2-[[4-(4-Bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 18914695

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-cyclopropylpropanoic acid?
The IUPAC name of 2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-cyclopropylpropanoic acid (CID 43361648) is 2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-cyclopropylpropanoic acid.
What is the SMILES notation for 2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-cyclopropylpropanoic acid?
The canonical SMILES for 2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-cyclopropylpropanoic acid is Cc1ccc(S(=O)(=O)NC(C)(C(=O)O)C2CC2)c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-cyclopropylpropanoic acid?
The InChIKey is VRHAPNNUPCSLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-8-3-6-11(10(14)7-8)20(18,19)15-13(2,12(16)17)9-4-5-9/h3,6-7,9,15H,4-5H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-cyclopropylpropanoic acid?
2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-cyclopropylpropanoic acid has a molecular weight of 362.25 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-methylphenyl)sulfonylamino]-2-cyclopropylpropanoic acid is sourced from PubChem (CID 43361648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).