N-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide

C21H23N3O4S — CID 91631146

IUPACN-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide
SMILESCOc1ccc2c(c1)CCCC2(O)CNS(=O)(=O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C21H23N3O4S/c1-28-18-7-10-20-16(14-18)4-2-11-21(20,25)15-23-29(26,27)19-8-5-17(6-9-19)24-13-3-12-22-24/h3,5-10,12-14,23,25H,2,4,11,15H2,1H3
InChIKeyKYTNNBZDQLOVQO-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.38
Rot. Bonds6

About N-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide

N-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide (PubChem CID 91631146) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide
PubChem CID91631146
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide
SMILESCOc1ccc2c(c1)CCCC2(O)CNS(=O)(=O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C21H23N3O4S/c1-28-18-7-10-20-16(14-18)4-2-11-21(20,25)15-23-29(26,27)19-8-5-17(6-9-19)24-13-3-12-22-24/h3,5-10,12-14,23,25H,2,4,11,15H2,1H3
InChIKeyKYTNNBZDQLOVQO-UHFFFAOYSA-N
XLogP2.38
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3,4-dimethoxybenzenesulfonamide
CID 91631137
2-chloro-N-[[(1R)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]benzenesulfonamide
CID 100731565
N-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 91631140
N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 100731774
methyl 3-[[(1R)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methylsulfamoyl]thiophene-2-carboxylate
CID 100731729
methyl 3-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methylsulfamoyl]-4-methoxybenzoate
CID 100731990
N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-methoxybenzenesulfonamide
CID 90499095
N-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2,2-dimethylpropanamide
CID 91631098
N-[[(1S)-1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-2,2-dimethylpropanamide
CID 100730792
N-[[(1S)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-1-methylpyrazole-4-sulfonamide
CID 97075661
2-ethoxy-N-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]acetamide
CID 91631099
N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 71782189

Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide?
The IUPAC name of N-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide (CID 91631146) is N-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide.
What is the SMILES notation for N-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide?
The canonical SMILES for N-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide is COc1ccc2c(c1)CCCC2(O)CNS(=O)(=O)c1ccc(-n2cccn2)cc1.
What is the InChIKey of N-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide?
The InChIKey is KYTNNBZDQLOVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-28-18-7-10-20-16(14-18)4-2-11-21(20,25)15-23-29(26,27)19-8-5-17(6-9-19)24-13-3-12-22-24/h3,5-10,12-14,23,25H,2,4,11,15H2,1H3.
What are the key properties of N-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide?
N-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide has a molecular weight of 413.50 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide is sourced from PubChem (CID 91631146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).