(4-acetamidonaphthalen-1-yl) 1,2-dihydroacenaphthylene-5-sulfonate

C24H19NO4S — CID 100820570

IUPAC(4-acetamidonaphthalen-1-yl) 1,2-dihydroacenaphthylene-5-sulfonate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)c2ccc3c4c(cccc24)CC3)c2ccccc12
InChIInChI=1S/C24H19NO4S/c1-15(26)25-21-12-13-22(19-7-3-2-6-18(19)21)29-30(27,28)23-14-11-17-10-9-16-5-4-8-20(23)24(16)17/h2-8,11-14H,9-10H2,1H3,(H,25,26)
InChIKeyQWECVQCEXZRPHL-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.82
Rot. Bonds4

About (4-acetamidonaphthalen-1-yl) 1,2-dihydroacenaphthylene-5-sulfonate

(4-acetamidonaphthalen-1-yl) 1,2-dihydroacenaphthylene-5-sulfonate (PubChem CID 100820570) has the molecular formula C24H19NO4S and a molecular weight of 417.49 g/mol. Its IUPAC name is (4-acetamidonaphthalen-1-yl) 1,2-dihydroacenaphthylene-5-sulfonate.

Molecular Properties

Compound Name(4-acetamidonaphthalen-1-yl) 1,2-dihydroacenaphthylene-5-sulfonate
PubChem CID100820570
Molecular FormulaC24H19NO4S
Molecular Weight417.49 g/mol
Exact Mass417.10
IUPAC Name(4-acetamidonaphthalen-1-yl) 1,2-dihydroacenaphthylene-5-sulfonate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)c2ccc3c4c(cccc24)CC3)c2ccccc12
InChIInChI=1S/C24H19NO4S/c1-15(26)25-21-12-13-22(19-7-3-2-6-18(19)21)29-30(27,28)23-14-11-17-10-9-16-5-4-8-20(23)24(16)17/h2-8,11-14H,9-10H2,1H3,(H,25,26)
InChIKeyQWECVQCEXZRPHL-UHFFFAOYSA-N
XLogP4.82
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-acetamidonaphthalen-1-yl) 4-fluoro-3-nitrobenzenesulfonate
CID 100820691
N-(1,2-dihydroacenaphthylen-5-yl)-2-methyl-2-phenoxypropanamide
CID 30309317
N-(1,2-dihydroacenaphthylen-5-yl)-2,3-dimethoxybenzamide
CID 7533068
chloro 5-acetamidonaphthalene-1-sulfonate
CID 141053746
2-(1,2-dihydroacenaphthylen-5-ylamino)-N-(2-methoxyphenyl)acetamide
CID 35811813
N-(1,2-dihydroacenaphthylen-5-yl)naphthalene-2-carboxamide
CID 5070082
N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,2-dimethylpropanamide
CID 17099764
N-(cyclopropylmethyl)-N'-(1,2-dihydroacenaphthylen-5-yl)oxamide
CID 75403476
N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-3-methoxynaphthalene-2-carboxamide
CID 1343934
N'-(1,2-dihydroacenaphthylen-5-yl)-N-(2-hydroxy-3,3-dimethylbutyl)oxamide
CID 111121529
N-(1,2-dihydroacenaphthylen-5-yl)-2-(naphthalen-1-ylmethylsulfonyl)acetamide
CID 100511475
(2R)-N-(1,2-dihydroacenaphthylen-5-yl)-2-(dimethylamino)-2-phenylacetamide
CID 100565265

Frequently Asked Questions

What is the IUPAC name of (4-acetamidonaphthalen-1-yl) 1,2-dihydroacenaphthylene-5-sulfonate?
The IUPAC name of (4-acetamidonaphthalen-1-yl) 1,2-dihydroacenaphthylene-5-sulfonate (CID 100820570) is (4-acetamidonaphthalen-1-yl) 1,2-dihydroacenaphthylene-5-sulfonate.
What is the SMILES notation for (4-acetamidonaphthalen-1-yl) 1,2-dihydroacenaphthylene-5-sulfonate?
The canonical SMILES for (4-acetamidonaphthalen-1-yl) 1,2-dihydroacenaphthylene-5-sulfonate is CC(=O)Nc1ccc(OS(=O)(=O)c2ccc3c4c(cccc24)CC3)c2ccccc12.
What is the InChIKey of (4-acetamidonaphthalen-1-yl) 1,2-dihydroacenaphthylene-5-sulfonate?
The InChIKey is QWECVQCEXZRPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4S/c1-15(26)25-21-12-13-22(19-7-3-2-6-18(19)21)29-30(27,28)23-14-11-17-10-9-16-5-4-8-20(23)24(16)17/h2-8,11-14H,9-10H2,1H3,(H,25,26).
What are the key properties of (4-acetamidonaphthalen-1-yl) 1,2-dihydroacenaphthylene-5-sulfonate?
(4-acetamidonaphthalen-1-yl) 1,2-dihydroacenaphthylene-5-sulfonate has a molecular weight of 417.49 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidonaphthalen-1-yl) 1,2-dihydroacenaphthylene-5-sulfonate is sourced from PubChem (CID 100820570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).