20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one

C26H45NO5S — CID 20539766

IUPAC20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one
SMILESNc1ccc(S(=O)(=O)CCCCCCCCCCCCCCCCCC(=O)C(O)CO)cc1
InChIInChI=1S/C26H45NO5S/c27-23-17-19-24(20-18-23)33(31,32)21-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-25(29)26(30)22-28/h17-20,26,28,30H,1-16,21-22,27H2
InChIKeyBKDDTMCSJNMTMD-UHFFFAOYSA-N
MW483.72 g/mol
LogP5.21
Rot. Bonds21

About 20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one

20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one (PubChem CID 20539766) has the molecular formula C26H45NO5S and a molecular weight of 483.72 g/mol. Its IUPAC name is 20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one.

Molecular Properties

Compound Name20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one
PubChem CID20539766
Molecular FormulaC26H45NO5S
Molecular Weight483.72 g/mol
Exact Mass483.30
IUPAC Name20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one
SMILESNc1ccc(S(=O)(=O)CCCCCCCCCCCCCCCCCC(=O)C(O)CO)cc1
InChIInChI=1S/C26H45NO5S/c27-23-17-19-24(20-18-23)33(31,32)21-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-25(29)26(30)22-28/h17-20,26,28,30H,1-16,21-22,27H2
InChIKeyBKDDTMCSJNMTMD-UHFFFAOYSA-N
XLogP5.21
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.72
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one?
The IUPAC name of 20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one (CID 20539766) is 20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one.
What is the SMILES notation for 20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one?
The canonical SMILES for 20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one is Nc1ccc(S(=O)(=O)CCCCCCCCCCCCCCCCCC(=O)C(O)CO)cc1.
What is the InChIKey of 20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one?
The InChIKey is BKDDTMCSJNMTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO5S/c27-23-17-19-24(20-18-23)33(31,32)21-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-25(29)26(30)22-28/h17-20,26,28,30H,1-16,21-22,27H2.
What are the key properties of 20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one?
20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one has a molecular weight of 483.72 g/mol, XLogP of 5.21, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(4-aminophenyl)sulfonyl-1,2-dihydroxyicosan-3-one is sourced from PubChem (CID 20539766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).