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

C22H16ClNO4S — CID 2056054

IUPAC4-chloro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(O)c(-c2c(O)ccc3ccccc23)c1)c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClNO4S/c23-15-6-9-17(10-7-15)29(27,28)24-16-8-12-20(25)19(13-16)22-18-4-2-1-3-14(18)5-11-21(22)26/h1-13,24-26H
InChIKeyHRMJMXZVQQTHDA-UHFFFAOYSA-N
MW425.89 g/mol
LogP5.37
Rot. Bonds4

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

4-chloro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide (PubChem CID 2056054) has the molecular formula C22H16ClNO4S and a molecular weight of 425.89 g/mol. Its IUPAC name is 4-chloro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide
PubChem CID2056054
Molecular FormulaC22H16ClNO4S
Molecular Weight425.89 g/mol
Exact Mass425.05
IUPAC Name4-chloro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(O)c(-c2c(O)ccc3ccccc23)c1)c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClNO4S/c23-15-6-9-17(10-7-15)29(27,28)24-16-8-12-20(25)19(13-16)22-18-4-2-1-3-14(18)5-11-21(22)26/h1-13,24-26H
InChIKeyHRMJMXZVQQTHDA-UHFFFAOYSA-N
XLogP5.37
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.89
LogP ≤ 55.37
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-chloro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide (CID 2056054) is 4-chloro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(O)c(-c2c(O)ccc3ccccc23)c1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide?
The InChIKey is HRMJMXZVQQTHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO4S/c23-15-6-9-17(10-7-15)29(27,28)24-16-8-12-20(25)19(13-16)22-18-4-2-1-3-14(18)5-11-21(22)26/h1-13,24-26H.
What are the key properties of 4-chloro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide?
4-chloro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide has a molecular weight of 425.89 g/mol, XLogP of 5.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 2056054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).