3-[4-hydroxy-3-(8-hydroxynaphthalen-1-yl)naphthalen-1-yl]-4-methoxybenzenesulfonamide

C27H21NO5S — CID 176583028

IUPAC3-[4-hydroxy-3-(8-hydroxynaphthalen-1-yl)naphthalen-1-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(N)(=O)=O)cc1-c1cc(-c2cccc3cccc(O)c23)c(O)c2ccccc12
InChIInChI=1S/C27H21NO5S/c1-33-25-13-12-17(34(28,31)32)14-22(25)21-15-23(27(30)20-9-3-2-8-18(20)21)19-10-4-6-16-7-5-11-24(29)26(16)19/h2-15,29-30H,1H3,(H2,28,31,32)
InChIKeySJNSDJHIMYFHLO-UHFFFAOYSA-N
MW471.53 g/mol
LogP5.39
Rot. Bonds4

About 3-[4-hydroxy-3-(8-hydroxynaphthalen-1-yl)naphthalen-1-yl]-4-methoxybenzenesulfonamide

3-[4-hydroxy-3-(8-hydroxynaphthalen-1-yl)naphthalen-1-yl]-4-methoxybenzenesulfonamide (PubChem CID 176583028) has the molecular formula C27H21NO5S and a molecular weight of 471.53 g/mol. Its IUPAC name is 3-[4-hydroxy-3-(8-hydroxynaphthalen-1-yl)naphthalen-1-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-[4-hydroxy-3-(8-hydroxynaphthalen-1-yl)naphthalen-1-yl]-4-methoxybenzenesulfonamide
PubChem CID176583028
Molecular FormulaC27H21NO5S
Molecular Weight471.53 g/mol
Exact Mass471.11
IUPAC Name3-[4-hydroxy-3-(8-hydroxynaphthalen-1-yl)naphthalen-1-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(N)(=O)=O)cc1-c1cc(-c2cccc3cccc(O)c23)c(O)c2ccccc12
InChIInChI=1S/C27H21NO5S/c1-33-25-13-12-17(34(28,31)32)14-22(25)21-15-23(27(30)20-9-3-2-8-18(20)21)19-10-4-6-16-7-5-11-24(29)26(16)19/h2-15,29-30H,1H3,(H2,28,31,32)
InChIKeySJNSDJHIMYFHLO-UHFFFAOYSA-N
XLogP5.39
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.53
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-(8-hydroxynaphthalen-1-yl)naphthalen-1-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-[4-hydroxy-3-(8-hydroxynaphthalen-1-yl)naphthalen-1-yl]-4-methoxybenzenesulfonamide (CID 176583028) is 3-[4-hydroxy-3-(8-hydroxynaphthalen-1-yl)naphthalen-1-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-[4-hydroxy-3-(8-hydroxynaphthalen-1-yl)naphthalen-1-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-[4-hydroxy-3-(8-hydroxynaphthalen-1-yl)naphthalen-1-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(N)(=O)=O)cc1-c1cc(-c2cccc3cccc(O)c23)c(O)c2ccccc12.
What is the InChIKey of 3-[4-hydroxy-3-(8-hydroxynaphthalen-1-yl)naphthalen-1-yl]-4-methoxybenzenesulfonamide?
The InChIKey is SJNSDJHIMYFHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO5S/c1-33-25-13-12-17(34(28,31)32)14-22(25)21-15-23(27(30)20-9-3-2-8-18(20)21)19-10-4-6-16-7-5-11-24(29)26(16)19/h2-15,29-30H,1H3,(H2,28,31,32).
What are the key properties of 3-[4-hydroxy-3-(8-hydroxynaphthalen-1-yl)naphthalen-1-yl]-4-methoxybenzenesulfonamide?
3-[4-hydroxy-3-(8-hydroxynaphthalen-1-yl)naphthalen-1-yl]-4-methoxybenzenesulfonamide has a molecular weight of 471.53 g/mol, XLogP of 5.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-(8-hydroxynaphthalen-1-yl)naphthalen-1-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 176583028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).