4-(benzenesulfonyl)-3-(octadecylamino)phenol

C30H47NO3S — CID 54013330

IUPAC4-(benzenesulfonyl)-3-(octadecylamino)phenol
SMILESCCCCCCCCCCCCCCCCCCNc1cc(O)ccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H47NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-31-29-26-27(32)23-24-30(29)35(33,34)28-21-18-17-19-22-28/h17-19,21-24,26,31-32H,2-16,20,25H2,1H3
InChIKeyKTXGGKFLJXKIFR-UHFFFAOYSA-N
MW501.78 g/mol
LogP8.90
Rot. Bonds20

About 4-(benzenesulfonyl)-3-(octadecylamino)phenol

4-(benzenesulfonyl)-3-(octadecylamino)phenol (PubChem CID 54013330) has the molecular formula C30H47NO3S and a molecular weight of 501.78 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-3-(octadecylamino)phenol.

Molecular Properties

Compound Name4-(benzenesulfonyl)-3-(octadecylamino)phenol
PubChem CID54013330
Molecular FormulaC30H47NO3S
Molecular Weight501.78 g/mol
Exact Mass501.33
IUPAC Name4-(benzenesulfonyl)-3-(octadecylamino)phenol
SMILESCCCCCCCCCCCCCCCCCCNc1cc(O)ccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H47NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-31-29-26-27(32)23-24-30(29)35(33,34)28-21-18-17-19-22-28/h17-19,21-24,26,31-32H,2-16,20,25H2,1H3
InChIKeyKTXGGKFLJXKIFR-UHFFFAOYSA-N
XLogP8.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.78
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(benzenesulfonyl)-3-(octadecylamino)phenol?
The IUPAC name of 4-(benzenesulfonyl)-3-(octadecylamino)phenol (CID 54013330) is 4-(benzenesulfonyl)-3-(octadecylamino)phenol.
What is the SMILES notation for 4-(benzenesulfonyl)-3-(octadecylamino)phenol?
The canonical SMILES for 4-(benzenesulfonyl)-3-(octadecylamino)phenol is CCCCCCCCCCCCCCCCCCNc1cc(O)ccc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-3-(octadecylamino)phenol?
The InChIKey is KTXGGKFLJXKIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-31-29-26-27(32)23-24-30(29)35(33,34)28-21-18-17-19-22-28/h17-19,21-24,26,31-32H,2-16,20,25H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-3-(octadecylamino)phenol?
4-(benzenesulfonyl)-3-(octadecylamino)phenol has a molecular weight of 501.78 g/mol, XLogP of 8.90, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-3-(octadecylamino)phenol is sourced from PubChem (CID 54013330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).