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

C28H19N3O8S — CID 57388028

IUPACN-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2,4-dinitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc34)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H19N3O8S/c32-23-6-2-3-17(15-23)18-7-10-24-19(13-18)8-11-26(33)28(24)20-4-1-5-21(14-20)29-40(38,39)27-12-9-22(30(34)35)16-25(27)31(36)37/h1-16,29,32-33H
InChIKeyGZVDERFVDSHSCO-UHFFFAOYSA-N
MW557.54 g/mol
LogP6.20
Rot. Bonds7

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

N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2,4-dinitrobenzenesulfonamide (PubChem CID 57388028) has the molecular formula C28H19N3O8S and a molecular weight of 557.54 g/mol. Its IUPAC name is N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2,4-dinitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2,4-dinitrobenzenesulfonamide
PubChem CID57388028
Molecular FormulaC28H19N3O8S
Molecular Weight557.54 g/mol
Exact Mass557.09
IUPAC NameN-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2,4-dinitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc34)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H19N3O8S/c32-23-6-2-3-17(15-23)18-7-10-24-19(13-18)8-11-26(33)28(24)20-4-1-5-21(14-20)29-40(38,39)27-12-9-22(30(34)35)16-25(27)31(36)37/h1-16,29,32-33H
InChIKeyGZVDERFVDSHSCO-UHFFFAOYSA-N
XLogP6.20
TPSA172.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.54
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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]-2,4-dinitrobenzenesulfonamide?
The IUPAC name of N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2,4-dinitrobenzenesulfonamide (CID 57388028) is N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2,4-dinitrobenzenesulfonamide.
What is the SMILES notation for N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2,4-dinitrobenzenesulfonamide?
The canonical SMILES for N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2,4-dinitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc34)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2,4-dinitrobenzenesulfonamide?
The InChIKey is GZVDERFVDSHSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O8S/c32-23-6-2-3-17(15-23)18-7-10-24-19(13-18)8-11-26(33)28(24)20-4-1-5-21(14-20)29-40(38,39)27-12-9-22(30(34)35)16-25(27)31(36)37/h1-16,29,32-33H.
What are the key properties of N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2,4-dinitrobenzenesulfonamide?
N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2,4-dinitrobenzenesulfonamide has a molecular weight of 557.54 g/mol, XLogP of 6.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2,4-dinitrobenzenesulfonamide is sourced from PubChem (CID 57388028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).