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

C23H16N2O4S — CID 44579144

IUPAC2-cyano-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide
SMILESN#Cc1ccccc1S(=O)(=O)Nc1ccc(O)c(-c2c(O)ccc3ccccc23)c1
InChIInChI=1S/C23H16N2O4S/c24-14-16-6-2-4-8-22(16)30(28,29)25-17-10-12-20(26)19(13-17)23-18-7-3-1-5-15(18)9-11-21(23)27/h1-13,25-27H
InChIKeyOLIGHBNTTCNUBY-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.59
Rot. Bonds4

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

2-cyano-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide (PubChem CID 44579144) has the molecular formula C23H16N2O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-cyano-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide
PubChem CID44579144
Molecular FormulaC23H16N2O4S
Molecular Weight416.46 g/mol
Exact Mass416.08
IUPAC Name2-cyano-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide
SMILESN#Cc1ccccc1S(=O)(=O)Nc1ccc(O)c(-c2c(O)ccc3ccccc23)c1
InChIInChI=1S/C23H16N2O4S/c24-14-16-6-2-4-8-22(16)30(28,29)25-17-10-12-20(26)19(13-17)23-18-7-3-1-5-15(18)9-11-21(23)27/h1-13,25-27H
InChIKeyOLIGHBNTTCNUBY-UHFFFAOYSA-N
XLogP4.59
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-cyano-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide?
The IUPAC name of 2-cyano-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide (CID 44579144) is 2-cyano-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-cyano-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 2-cyano-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide is N#Cc1ccccc1S(=O)(=O)Nc1ccc(O)c(-c2c(O)ccc3ccccc23)c1.
What is the InChIKey of 2-cyano-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide?
The InChIKey is OLIGHBNTTCNUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O4S/c24-14-16-6-2-4-8-22(16)30(28,29)25-17-10-12-20(26)19(13-17)23-18-7-3-1-5-15(18)9-11-21(23)27/h1-13,25-27H.
What are the key properties of 2-cyano-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide?
2-cyano-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide has a molecular weight of 416.46 g/mol, XLogP of 4.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 44579144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).