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

C26H25NO4S — CID 2269635

IUPAC4-tert-butyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(O)c(-c3c(O)ccc4ccccc34)c2)cc1
InChIInChI=1S/C26H25NO4S/c1-26(2,3)18-9-12-20(13-10-18)32(30,31)27-19-11-15-23(28)22(16-19)25-21-7-5-4-6-17(21)8-14-24(25)29/h4-16,27-29H,1-3H3
InChIKeySGKOJFCMFILPCL-UHFFFAOYSA-N
MW447.56 g/mol
LogP6.02
Rot. Bonds4

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

4-tert-butyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide (PubChem CID 2269635) has the molecular formula C26H25NO4S and a molecular weight of 447.56 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide
PubChem CID2269635
Molecular FormulaC26H25NO4S
Molecular Weight447.56 g/mol
Exact Mass447.15
IUPAC Name4-tert-butyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(O)c(-c3c(O)ccc4ccccc34)c2)cc1
InChIInChI=1S/C26H25NO4S/c1-26(2,3)18-9-12-20(13-10-18)32(30,31)27-19-11-15-23(28)22(16-19)25-21-7-5-4-6-17(21)8-14-24(25)29/h4-16,27-29H,1-3H3
InChIKeySGKOJFCMFILPCL-UHFFFAOYSA-N
XLogP6.02
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 56.02
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-tert-butyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide (CID 2269635) is 4-tert-butyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(O)c(-c3c(O)ccc4ccccc34)c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide?
The InChIKey is SGKOJFCMFILPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4S/c1-26(2,3)18-9-12-20(13-10-18)32(30,31)27-19-11-15-23(28)22(16-19)25-21-7-5-4-6-17(21)8-14-24(25)29/h4-16,27-29H,1-3H3.
What are the key properties of 4-tert-butyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide has a molecular weight of 447.56 g/mol, XLogP of 6.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 2269635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).