3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid

C16H16BrNO5S — CID 45439126

IUPAC3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(Br)cc1S(=O)(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C16H16BrNO5S/c1-23-14-8-7-12(17)9-15(14)24(21,22)18-13(10-16(19)20)11-5-3-2-4-6-11/h2-9,13,18H,10H2,1H3,(H,19,20)
InChIKeyLGBJRVWQNABOAP-UHFFFAOYSA-N
MW414.28 g/mol
LogP2.95
Rot. Bonds7

About 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid

3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 45439126) has the molecular formula C16H16BrNO5S and a molecular weight of 414.28 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID45439126
Molecular FormulaC16H16BrNO5S
Molecular Weight414.28 g/mol
Exact Mass412.99
IUPAC Name3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(Br)cc1S(=O)(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C16H16BrNO5S/c1-23-14-8-7-12(17)9-15(14)24(21,22)18-13(10-16(19)20)11-5-3-2-4-6-11/h2-9,13,18H,10H2,1H3,(H,19,20)
InChIKeyLGBJRVWQNABOAP-UHFFFAOYSA-N
XLogP2.95
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-bromo-2-methoxyphenyl)sulfonylamino]butanedioic acid
CID 78907344
3-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid
CID 25040131
(2R)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 9115177
5-bromo-N-[1-(3,4-dimethoxyphenyl)propyl]-2-methoxybenzenesulfonamide
CID 133199778
5-bromo-2-methoxy-N-[phenyl(pyridin-4-yl)methyl]benzenesulfonamide
CID 112771144
5-fluoro-2-methoxy-N-[(1S)-1-phenylpropyl]benzenesulfonamide
CID 95118942
2-[(5-bromo-2-methoxyphenyl)sulfonylamino]pentanoic acid
CID 43631274
ethyl 2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 5018434
3-[[2-methoxy-5-[3-[(pyridin-2-ylamino)methyl]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092801
(3R)-3-[(2-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 726567
5-bromo-N-(4-hydroxybutan-2-yl)-2-methoxybenzenesulfonamide
CID 113318211
3-[[5-[3-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092933

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid (CID 45439126) is 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid is COc1ccc(Br)cc1S(=O)(=O)NC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is LGBJRVWQNABOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO5S/c1-23-14-8-7-12(17)9-15(14)24(21,22)18-13(10-16(19)20)11-5-3-2-4-6-11/h2-9,13,18H,10H2,1H3,(H,19,20).
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid?
3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 414.28 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 45439126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).