1-bromo-N-(2-hydroxy-3-phenylbutyl)naphthalene-2-sulfonamide

C20H20BrNO3S — CID 166334995

IUPAC1-bromo-N-(2-hydroxy-3-phenylbutyl)naphthalene-2-sulfonamide
SMILESCC(c1ccccc1)C(O)CNS(=O)(=O)c1ccc2ccccc2c1Br
InChIInChI=1S/C20H20BrNO3S/c1-14(15-7-3-2-4-8-15)18(23)13-22-26(24,25)19-12-11-16-9-5-6-10-17(16)20(19)21/h2-12,14,18,22-23H,13H2,1H3
InChIKeyJFWAOSARQNVLLC-UHFFFAOYSA-N
MW434.36 g/mol
LogP4.05
Rot. Bonds6

About 1-bromo-N-(2-hydroxy-3-phenylbutyl)naphthalene-2-sulfonamide

1-bromo-N-(2-hydroxy-3-phenylbutyl)naphthalene-2-sulfonamide (PubChem CID 166334995) has the molecular formula C20H20BrNO3S and a molecular weight of 434.36 g/mol. Its IUPAC name is 1-bromo-N-(2-hydroxy-3-phenylbutyl)naphthalene-2-sulfonamide.

Molecular Properties

Compound Name1-bromo-N-(2-hydroxy-3-phenylbutyl)naphthalene-2-sulfonamide
PubChem CID166334995
Molecular FormulaC20H20BrNO3S
Molecular Weight434.36 g/mol
Exact Mass433.03
IUPAC Name1-bromo-N-(2-hydroxy-3-phenylbutyl)naphthalene-2-sulfonamide
SMILESCC(c1ccccc1)C(O)CNS(=O)(=O)c1ccc2ccccc2c1Br
InChIInChI=1S/C20H20BrNO3S/c1-14(15-7-3-2-4-8-15)18(23)13-22-26(24,25)19-12-11-16-9-5-6-10-17(16)20(19)21/h2-12,14,18,22-23H,13H2,1H3
InChIKeyJFWAOSARQNVLLC-UHFFFAOYSA-N
XLogP4.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-(2-hydroxy-3-phenylbutyl)naphthalene-2-sulfonamide?
The IUPAC name of 1-bromo-N-(2-hydroxy-3-phenylbutyl)naphthalene-2-sulfonamide (CID 166334995) is 1-bromo-N-(2-hydroxy-3-phenylbutyl)naphthalene-2-sulfonamide.
What is the SMILES notation for 1-bromo-N-(2-hydroxy-3-phenylbutyl)naphthalene-2-sulfonamide?
The canonical SMILES for 1-bromo-N-(2-hydroxy-3-phenylbutyl)naphthalene-2-sulfonamide is CC(c1ccccc1)C(O)CNS(=O)(=O)c1ccc2ccccc2c1Br.
What is the InChIKey of 1-bromo-N-(2-hydroxy-3-phenylbutyl)naphthalene-2-sulfonamide?
The InChIKey is JFWAOSARQNVLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO3S/c1-14(15-7-3-2-4-8-15)18(23)13-22-26(24,25)19-12-11-16-9-5-6-10-17(16)20(19)21/h2-12,14,18,22-23H,13H2,1H3.
What are the key properties of 1-bromo-N-(2-hydroxy-3-phenylbutyl)naphthalene-2-sulfonamide?
1-bromo-N-(2-hydroxy-3-phenylbutyl)naphthalene-2-sulfonamide has a molecular weight of 434.36 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(2-hydroxy-3-phenylbutyl)naphthalene-2-sulfonamide is sourced from PubChem (CID 166334995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).