1-benzyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide

C22H20ClN3O3S — CID 58565804

IUPAC1-benzyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(Cc2ccccc2)c(C)c1S(=O)(=O)Nc1cc(Cl)c(O)c2ccccc12
InChIInChI=1S/C22H20ClN3O3S/c1-14-22(15(2)26(24-14)13-16-8-4-3-5-9-16)30(28,29)25-20-12-19(23)21(27)18-11-7-6-10-17(18)20/h3-12,25,27H,13H2,1-2H3
InChIKeyYBMVLMOHEVCWEN-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.86
Rot. Bonds5

About 1-benzyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide

1-benzyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 58565804) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 1-benzyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-benzyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID58565804
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name1-benzyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(Cc2ccccc2)c(C)c1S(=O)(=O)Nc1cc(Cl)c(O)c2ccccc12
InChIInChI=1S/C22H20ClN3O3S/c1-14-22(15(2)26(24-14)13-16-8-4-3-5-9-16)30(28,29)25-20-12-19(23)21(27)18-11-7-6-10-17(18)20/h3-12,25,27H,13H2,1-2H3
InChIKeyYBMVLMOHEVCWEN-UHFFFAOYSA-N
XLogP4.86
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-3,5-dimethylpyrazole-4-sulfonamide
CID 58565573
1-benzyl-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide
CID 58565564
1-benzyl-3,5-dimethyl-N-(2-methyl-1,2,4-triazol-3-yl)pyrazole-4-sulfonamide
CID 138021177
N-(3-chloro-4-hydroxynaphthalen-1-yl)methanesulfonamide
CID 58565693
4-tert-butyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide
CID 2398569
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-chlorobenzenesulfonamide
CID 22202405
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22205571
N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 22203126
N-(3-chloro-4-hydroxynaphthalen-1-yl)-5-fluoro-2-hydroxybenzenesulfonamide
CID 123345522
N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 58565728
N-(4-bromo-2-chlorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22774641
[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-cyclopentylmethanone
CID 53078717

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-benzyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide (CID 58565804) is 1-benzyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-benzyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-benzyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide is Cc1nn(Cc2ccccc2)c(C)c1S(=O)(=O)Nc1cc(Cl)c(O)c2ccccc12.
What is the InChIKey of 1-benzyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is YBMVLMOHEVCWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-14-22(15(2)26(24-14)13-16-8-4-3-5-9-16)30(28,29)25-20-12-19(23)21(27)18-11-7-6-10-17(18)20/h3-12,25,27H,13H2,1-2H3.
What are the key properties of 1-benzyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide?
1-benzyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 441.94 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 58565804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).