2-(benzenesulfinyl)-1-[4-(hexadecylamino)phenyl]ethanone

C30H45NO2S — CID 21318851

IUPAC2-(benzenesulfinyl)-1-[4-(hexadecylamino)phenyl]ethanone
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)CS(=O)c2ccccc2)cc1
InChIInChI=1S/C30H45NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25-31-28-23-21-27(22-24-28)30(32)26-34(33)29-19-16-15-17-20-29/h15-17,19-24,31H,2-14,18,25-26H2,1H3
InChIKeyOATROSSAYWUXDN-UHFFFAOYSA-N
MW483.76 g/mol
LogP8.57
Rot. Bonds20

About 2-(benzenesulfinyl)-1-[4-(hexadecylamino)phenyl]ethanone

2-(benzenesulfinyl)-1-[4-(hexadecylamino)phenyl]ethanone (PubChem CID 21318851) has the molecular formula C30H45NO2S and a molecular weight of 483.76 g/mol. Its IUPAC name is 2-(benzenesulfinyl)-1-[4-(hexadecylamino)phenyl]ethanone.

Molecular Properties

Compound Name2-(benzenesulfinyl)-1-[4-(hexadecylamino)phenyl]ethanone
PubChem CID21318851
Molecular FormulaC30H45NO2S
Molecular Weight483.76 g/mol
Exact Mass483.32
IUPAC Name2-(benzenesulfinyl)-1-[4-(hexadecylamino)phenyl]ethanone
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)CS(=O)c2ccccc2)cc1
InChIInChI=1S/C30H45NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25-31-28-23-21-27(22-24-28)30(32)26-34(33)29-19-16-15-17-20-29/h15-17,19-24,31H,2-14,18,25-26H2,1H3
InChIKeyOATROSSAYWUXDN-UHFFFAOYSA-N
XLogP8.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.76
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfinyl)-1-[4-(hexadecylamino)phenyl]ethanone?
The IUPAC name of 2-(benzenesulfinyl)-1-[4-(hexadecylamino)phenyl]ethanone (CID 21318851) is 2-(benzenesulfinyl)-1-[4-(hexadecylamino)phenyl]ethanone.
What is the SMILES notation for 2-(benzenesulfinyl)-1-[4-(hexadecylamino)phenyl]ethanone?
The canonical SMILES for 2-(benzenesulfinyl)-1-[4-(hexadecylamino)phenyl]ethanone is CCCCCCCCCCCCCCCCNc1ccc(C(=O)CS(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(benzenesulfinyl)-1-[4-(hexadecylamino)phenyl]ethanone?
The InChIKey is OATROSSAYWUXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25-31-28-23-21-27(22-24-28)30(32)26-34(33)29-19-16-15-17-20-29/h15-17,19-24,31H,2-14,18,25-26H2,1H3.
What are the key properties of 2-(benzenesulfinyl)-1-[4-(hexadecylamino)phenyl]ethanone?
2-(benzenesulfinyl)-1-[4-(hexadecylamino)phenyl]ethanone has a molecular weight of 483.76 g/mol, XLogP of 8.57, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinyl)-1-[4-(hexadecylamino)phenyl]ethanone is sourced from PubChem (CID 21318851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).