4-ethyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide

C24H21NO4S — CID 1073702

IUPAC4-ethyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2ccc(O)c(-c3c(O)ccc4ccccc34)c2)cc1
InChIInChI=1S/C24H21NO4S/c1-2-16-7-11-19(12-8-16)30(28,29)25-18-10-14-22(26)21(15-18)24-20-6-4-3-5-17(20)9-13-23(24)27/h3-15,25-27H,2H2,1H3
InChIKeyTUKGQHYMGHPXPZ-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.28
Rot. Bonds5

About 4-ethyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide

4-ethyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide (PubChem CID 1073702) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is 4-ethyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide
PubChem CID1073702
Molecular FormulaC24H21NO4S
Molecular Weight419.50 g/mol
Exact Mass419.12
IUPAC Name4-ethyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2ccc(O)c(-c3c(O)ccc4ccccc34)c2)cc1
InChIInChI=1S/C24H21NO4S/c1-2-16-7-11-19(12-8-16)30(28,29)25-18-10-14-22(26)21(15-18)24-20-6-4-3-5-17(20)9-13-23(24)27/h3-15,25-27H,2H2,1H3
InChIKeyTUKGQHYMGHPXPZ-UHFFFAOYSA-N
XLogP5.28
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-ethyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide (CID 1073702) is 4-ethyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-ethyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-ethyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide is CCc1ccc(S(=O)(=O)Nc2ccc(O)c(-c3c(O)ccc4ccccc34)c2)cc1.
What is the InChIKey of 4-ethyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide?
The InChIKey is TUKGQHYMGHPXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4S/c1-2-16-7-11-19(12-8-16)30(28,29)25-18-10-14-22(26)21(15-18)24-20-6-4-3-5-17(20)9-13-23(24)27/h3-15,25-27H,2H2,1H3.
What are the key properties of 4-ethyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide?
4-ethyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide has a molecular weight of 419.50 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 1073702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).