3-[4-[(4-bromophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]propanoic acid

C19H16BrNO5S — CID 166635591

IUPAC3-[4-[(4-bromophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]propanoic acid
SMILESO=C(O)CCc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
InChIInChI=1S/C19H16BrNO5S/c20-13-6-8-14(9-7-13)27(25,26)21-17-11-12(5-10-18(22)23)19(24)16-4-2-1-3-15(16)17/h1-4,6-9,11,21,24H,5,10H2,(H,22,23)
InChIKeyALLMKXCUURSYGS-UHFFFAOYSA-N
MW450.31 g/mol
LogP4.13
Rot. Bonds6

About 3-[4-[(4-bromophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]propanoic acid

3-[4-[(4-bromophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]propanoic acid (PubChem CID 166635591) has the molecular formula C19H16BrNO5S and a molecular weight of 450.31 g/mol. Its IUPAC name is 3-[4-[(4-bromophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-bromophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]propanoic acid
PubChem CID166635591
Molecular FormulaC19H16BrNO5S
Molecular Weight450.31 g/mol
Exact Mass448.99
IUPAC Name3-[4-[(4-bromophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]propanoic acid
SMILESO=C(O)CCc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
InChIInChI=1S/C19H16BrNO5S/c20-13-6-8-14(9-7-13)27(25,26)21-17-11-12(5-10-18(22)23)19(24)16-4-2-1-3-15(16)17/h1-4,6-9,11,21,24H,5,10H2,(H,22,23)
InChIKeyALLMKXCUURSYGS-UHFFFAOYSA-N
XLogP4.13
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.31
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-bromophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]propanoic acid?
The IUPAC name of 3-[4-[(4-bromophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]propanoic acid (CID 166635591) is 3-[4-[(4-bromophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-bromophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]propanoic acid?
The canonical SMILES for 3-[4-[(4-bromophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]propanoic acid is O=C(O)CCc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O.
What is the InChIKey of 3-[4-[(4-bromophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]propanoic acid?
The InChIKey is ALLMKXCUURSYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO5S/c20-13-6-8-14(9-7-13)27(25,26)21-17-11-12(5-10-18(22)23)19(24)16-4-2-1-3-15(16)17/h1-4,6-9,11,21,24H,5,10H2,(H,22,23).
What are the key properties of 3-[4-[(4-bromophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]propanoic acid?
3-[4-[(4-bromophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]propanoic acid has a molecular weight of 450.31 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-bromophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]propanoic acid is sourced from PubChem (CID 166635591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).