N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-4-nitrobenzenesulfonamide

C28H20N2O6S — CID 25073558

IUPACN-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc34)c2)cc1
InChIInChI=1S/C28H20N2O6S/c31-24-6-2-3-18(17-24)19-7-13-26-20(15-19)8-14-27(32)28(26)21-4-1-5-22(16-21)29-37(35,36)25-11-9-23(10-12-25)30(33)34/h1-17,29,31-32H
InChIKeyCJPPUTUNHZPJHQ-UHFFFAOYSA-N
MW512.54 g/mol
LogP6.29
Rot. Bonds6

About N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-4-nitrobenzenesulfonamide

N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-4-nitrobenzenesulfonamide (PubChem CID 25073558) has the molecular formula C28H20N2O6S and a molecular weight of 512.54 g/mol. Its IUPAC name is N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-4-nitrobenzenesulfonamide
PubChem CID25073558
Molecular FormulaC28H20N2O6S
Molecular Weight512.54 g/mol
Exact Mass512.10
IUPAC NameN-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc34)c2)cc1
InChIInChI=1S/C28H20N2O6S/c31-24-6-2-3-18(17-24)19-7-13-26-20(15-19)8-14-27(32)28(26)21-4-1-5-22(16-21)29-37(35,36)25-11-9-23(10-12-25)30(33)34/h1-17,29,31-32H
InChIKeyCJPPUTUNHZPJHQ-UHFFFAOYSA-N
XLogP6.29
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.54
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-4-nitrobenzenesulfonamide (CID 25073558) is N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc34)c2)cc1.
What is the InChIKey of N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-4-nitrobenzenesulfonamide?
The InChIKey is CJPPUTUNHZPJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O6S/c31-24-6-2-3-18(17-24)19-7-13-26-20(15-19)8-14-27(32)28(26)21-4-1-5-22(16-21)29-37(35,36)25-11-9-23(10-12-25)30(33)34/h1-17,29,31-32H.
What are the key properties of N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-4-nitrobenzenesulfonamide?
N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-4-nitrobenzenesulfonamide has a molecular weight of 512.54 g/mol, XLogP of 6.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 25073558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).