1-[2-(1-phenylethylsulfamoyl)naphthalen-1-yl]naphthalene-2-sulfonic acid

C28H23NO5S2 — CID 87554774

IUPAC1-[2-(1-phenylethylsulfamoyl)naphthalen-1-yl]naphthalene-2-sulfonic acid
SMILESCC(NS(=O)(=O)c1ccc2ccccc2c1-c1c(S(=O)(=O)O)ccc2ccccc12)c1ccccc1
InChIInChI=1S/C28H23NO5S2/c1-19(20-9-3-2-4-10-20)29-35(30,31)25-17-15-21-11-5-7-13-23(21)27(25)28-24-14-8-6-12-22(24)16-18-26(28)36(32,33)34/h2-19,29H,1H3,(H,32,33,34)
InChIKeyFRNAKIMHDHCCNH-UHFFFAOYSA-N
MW517.63 g/mol
LogP5.95
Rot. Bonds6

About 1-[2-(1-phenylethylsulfamoyl)naphthalen-1-yl]naphthalene-2-sulfonic acid

1-[2-(1-phenylethylsulfamoyl)naphthalen-1-yl]naphthalene-2-sulfonic acid (PubChem CID 87554774) has the molecular formula C28H23NO5S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is 1-[2-(1-phenylethylsulfamoyl)naphthalen-1-yl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name1-[2-(1-phenylethylsulfamoyl)naphthalen-1-yl]naphthalene-2-sulfonic acid
PubChem CID87554774
Molecular FormulaC28H23NO5S2
Molecular Weight517.63 g/mol
Exact Mass517.10
IUPAC Name1-[2-(1-phenylethylsulfamoyl)naphthalen-1-yl]naphthalene-2-sulfonic acid
SMILESCC(NS(=O)(=O)c1ccc2ccccc2c1-c1c(S(=O)(=O)O)ccc2ccccc12)c1ccccc1
InChIInChI=1S/C28H23NO5S2/c1-19(20-9-3-2-4-10-20)29-35(30,31)25-17-15-21-11-5-7-13-23(21)27(25)28-24-14-8-6-12-22(24)16-18-26(28)36(32,33)34/h2-19,29H,1H3,(H,32,33,34)
InChIKeyFRNAKIMHDHCCNH-UHFFFAOYSA-N
XLogP5.95
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-phenylethylsulfamoyl)naphthalen-1-yl]naphthalene-2-sulfonic acid?
The IUPAC name of 1-[2-(1-phenylethylsulfamoyl)naphthalen-1-yl]naphthalene-2-sulfonic acid (CID 87554774) is 1-[2-(1-phenylethylsulfamoyl)naphthalen-1-yl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 1-[2-(1-phenylethylsulfamoyl)naphthalen-1-yl]naphthalene-2-sulfonic acid?
The canonical SMILES for 1-[2-(1-phenylethylsulfamoyl)naphthalen-1-yl]naphthalene-2-sulfonic acid is CC(NS(=O)(=O)c1ccc2ccccc2c1-c1c(S(=O)(=O)O)ccc2ccccc12)c1ccccc1.
What is the InChIKey of 1-[2-(1-phenylethylsulfamoyl)naphthalen-1-yl]naphthalene-2-sulfonic acid?
The InChIKey is FRNAKIMHDHCCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO5S2/c1-19(20-9-3-2-4-10-20)29-35(30,31)25-17-15-21-11-5-7-13-23(21)27(25)28-24-14-8-6-12-22(24)16-18-26(28)36(32,33)34/h2-19,29H,1H3,(H,32,33,34).
What are the key properties of 1-[2-(1-phenylethylsulfamoyl)naphthalen-1-yl]naphthalene-2-sulfonic acid?
1-[2-(1-phenylethylsulfamoyl)naphthalen-1-yl]naphthalene-2-sulfonic acid has a molecular weight of 517.63 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-phenylethylsulfamoyl)naphthalen-1-yl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 87554774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).