1-benzyl-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide

C31H26N4O3S2 — CID 58565564

IUPAC1-benzyl-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(Cc2ccccc2)c(C)c1S(=O)(=O)Nc1cc(Sc2cccc3cccnc23)c(O)c2ccccc12
InChIInChI=1S/C31H26N4O3S2/c1-20-31(21(2)35(33-20)19-22-10-4-3-5-11-22)40(37,38)34-26-18-28(30(36)25-15-7-6-14-24(25)26)39-27-16-8-12-23-13-9-17-32-29(23)27/h3-18,34,36H,19H2,1-2H3
InChIKeyONCSOISQAUNSRL-UHFFFAOYSA-N
MW566.71 g/mol
LogP6.91
Rot. Bonds7

About 1-benzyl-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide

1-benzyl-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 58565564) has the molecular formula C31H26N4O3S2 and a molecular weight of 566.71 g/mol. Its IUPAC name is 1-benzyl-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-benzyl-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID58565564
Molecular FormulaC31H26N4O3S2
Molecular Weight566.71 g/mol
Exact Mass566.14
IUPAC Name1-benzyl-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(Cc2ccccc2)c(C)c1S(=O)(=O)Nc1cc(Sc2cccc3cccnc23)c(O)c2ccccc12
InChIInChI=1S/C31H26N4O3S2/c1-20-31(21(2)35(33-20)19-22-10-4-3-5-11-22)40(37,38)34-26-18-28(30(36)25-15-7-6-14-24(25)26)39-27-16-8-12-23-13-9-17-32-29(23)27/h3-18,34,36H,19H2,1-2H3
InChIKeyONCSOISQAUNSRL-UHFFFAOYSA-N
XLogP6.91
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.71
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-benzyl-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-benzyl-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide (CID 58565564) is 1-benzyl-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-benzyl-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-benzyl-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide is Cc1nn(Cc2ccccc2)c(C)c1S(=O)(=O)Nc1cc(Sc2cccc3cccnc23)c(O)c2ccccc12.
What is the InChIKey of 1-benzyl-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is ONCSOISQAUNSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O3S2/c1-20-31(21(2)35(33-20)19-22-10-4-3-5-11-22)40(37,38)34-26-18-28(30(36)25-15-7-6-14-24(25)26)39-27-16-8-12-23-13-9-17-32-29(23)27/h3-18,34,36H,19H2,1-2H3.
What are the key properties of 1-benzyl-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide?
1-benzyl-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 566.71 g/mol, XLogP of 6.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 58565564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).