[4-[acetyl-(2,4-dimethylphenyl)sulfonylamino]naphthalen-1-yl] acetate

C22H21NO5S — CID 992521

IUPAC[4-[acetyl-(2,4-dimethylphenyl)sulfonylamino]naphthalen-1-yl] acetate
SMILESCC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc(C)cc2C)c2ccccc12
InChIInChI=1S/C22H21NO5S/c1-14-9-12-22(15(2)13-14)29(26,27)23(16(3)24)20-10-11-21(28-17(4)25)19-8-6-5-7-18(19)20/h5-13H,1-4H3
InChIKeyBDZBCVXSVFSCLV-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.12
Rot. Bonds4

About [4-[acetyl-(2,4-dimethylphenyl)sulfonylamino]naphthalen-1-yl] acetate

[4-[acetyl-(2,4-dimethylphenyl)sulfonylamino]naphthalen-1-yl] acetate (PubChem CID 992521) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is [4-[acetyl-(2,4-dimethylphenyl)sulfonylamino]naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[4-[acetyl-(2,4-dimethylphenyl)sulfonylamino]naphthalen-1-yl] acetate
PubChem CID992521
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name[4-[acetyl-(2,4-dimethylphenyl)sulfonylamino]naphthalen-1-yl] acetate
SMILESCC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc(C)cc2C)c2ccccc12
InChIInChI=1S/C22H21NO5S/c1-14-9-12-22(15(2)13-14)29(26,27)23(16(3)24)20-10-11-21(28-17(4)25)19-8-6-5-7-18(19)20/h5-13H,1-4H3
InChIKeyBDZBCVXSVFSCLV-UHFFFAOYSA-N
XLogP4.12
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[acetyl-(2,4-dimethylphenyl)sulfonylamino]naphthalen-1-yl] acetate?
The IUPAC name of [4-[acetyl-(2,4-dimethylphenyl)sulfonylamino]naphthalen-1-yl] acetate (CID 992521) is [4-[acetyl-(2,4-dimethylphenyl)sulfonylamino]naphthalen-1-yl] acetate.
What is the SMILES notation for [4-[acetyl-(2,4-dimethylphenyl)sulfonylamino]naphthalen-1-yl] acetate?
The canonical SMILES for [4-[acetyl-(2,4-dimethylphenyl)sulfonylamino]naphthalen-1-yl] acetate is CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc(C)cc2C)c2ccccc12.
What is the InChIKey of [4-[acetyl-(2,4-dimethylphenyl)sulfonylamino]naphthalen-1-yl] acetate?
The InChIKey is BDZBCVXSVFSCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-14-9-12-22(15(2)13-14)29(26,27)23(16(3)24)20-10-11-21(28-17(4)25)19-8-6-5-7-18(19)20/h5-13H,1-4H3.
What are the key properties of [4-[acetyl-(2,4-dimethylphenyl)sulfonylamino]naphthalen-1-yl] acetate?
[4-[acetyl-(2,4-dimethylphenyl)sulfonylamino]naphthalen-1-yl] acetate has a molecular weight of 411.48 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[acetyl-(2,4-dimethylphenyl)sulfonylamino]naphthalen-1-yl] acetate is sourced from PubChem (CID 992521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).