N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-2,4,5-trimethylbenzenesulfonamide

C25H23NO4S — CID 1308751

IUPACN-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-2,4,5-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(O)c(-c3c(O)ccc4ccccc34)c2)cc1C
InChIInChI=1S/C25H23NO4S/c1-15-12-17(3)24(13-16(15)2)31(29,30)26-19-9-11-22(27)21(14-19)25-20-7-5-4-6-18(20)8-10-23(25)28/h4-14,26-28H,1-3H3
InChIKeyXTLUDINLEUZFDI-UHFFFAOYSA-N
MW433.53 g/mol
LogP5.64
Rot. Bonds4

About N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-2,4,5-trimethylbenzenesulfonamide

N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-2,4,5-trimethylbenzenesulfonamide (PubChem CID 1308751) has the molecular formula C25H23NO4S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-2,4,5-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-2,4,5-trimethylbenzenesulfonamide
PubChem CID1308751
Molecular FormulaC25H23NO4S
Molecular Weight433.53 g/mol
Exact Mass433.13
IUPAC NameN-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-2,4,5-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(O)c(-c3c(O)ccc4ccccc34)c2)cc1C
InChIInChI=1S/C25H23NO4S/c1-15-12-17(3)24(13-16(15)2)31(29,30)26-19-9-11-22(27)21(14-19)25-20-7-5-4-6-18(20)8-10-23(25)28/h4-14,26-28H,1-3H3
InChIKeyXTLUDINLEUZFDI-UHFFFAOYSA-N
XLogP5.64
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.64
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 N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-2,4,5-trimethylbenzenesulfonamide?
The IUPAC name of N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-2,4,5-trimethylbenzenesulfonamide (CID 1308751) is N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-2,4,5-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-2,4,5-trimethylbenzenesulfonamide?
The canonical SMILES for N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-2,4,5-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)c(-c3c(O)ccc4ccccc34)c2)cc1C.
What is the InChIKey of N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-2,4,5-trimethylbenzenesulfonamide?
The InChIKey is XTLUDINLEUZFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4S/c1-15-12-17(3)24(13-16(15)2)31(29,30)26-19-9-11-22(27)21(14-19)25-20-7-5-4-6-18(20)8-10-23(25)28/h4-14,26-28H,1-3H3.
What are the key properties of N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-2,4,5-trimethylbenzenesulfonamide?
N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-2,4,5-trimethylbenzenesulfonamide has a molecular weight of 433.53 g/mol, XLogP of 5.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]-2,4,5-trimethylbenzenesulfonamide is sourced from PubChem (CID 1308751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).