N-(3-hydroxy-3-naphthalen-1-ylpropyl)-2,4-dimethoxybenzenesulfonamide

C21H23NO5S — CID 90524557

IUPACN-(3-hydroxy-3-naphthalen-1-ylpropyl)-2,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCC(O)c2cccc3ccccc23)c(OC)c1
InChIInChI=1S/C21H23NO5S/c1-26-16-10-11-21(20(14-16)27-2)28(24,25)22-13-12-19(23)18-9-5-7-15-6-3-4-8-17(15)18/h3-11,14,19,22-23H,12-13H2,1-2H3
InChIKeyMLRTVVJZYDYXCI-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.26
Rot. Bonds8

About N-(3-hydroxy-3-naphthalen-1-ylpropyl)-2,4-dimethoxybenzenesulfonamide

N-(3-hydroxy-3-naphthalen-1-ylpropyl)-2,4-dimethoxybenzenesulfonamide (PubChem CID 90524557) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is N-(3-hydroxy-3-naphthalen-1-ylpropyl)-2,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(3-hydroxy-3-naphthalen-1-ylpropyl)-2,4-dimethoxybenzenesulfonamide
PubChem CID90524557
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC NameN-(3-hydroxy-3-naphthalen-1-ylpropyl)-2,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCC(O)c2cccc3ccccc23)c(OC)c1
InChIInChI=1S/C21H23NO5S/c1-26-16-10-11-21(20(14-16)27-2)28(24,25)22-13-12-19(23)18-9-5-7-15-6-3-4-8-17(15)18/h3-11,14,19,22-23H,12-13H2,1-2H3
InChIKeyMLRTVVJZYDYXCI-UHFFFAOYSA-N
XLogP3.26
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-difluoro-N-(3-hydroxy-3-naphthalen-1-ylpropyl)benzenesulfonamide
CID 90524516
2,5-difluoro-N-(3-hydroxy-3-naphthalen-1-ylpropyl)benzenesulfonamide
CID 90524514
5-chloro-N-[(2R)-2-hydroxy-2-naphthalen-1-ylethyl]-2-methoxybenzenesulfonamide
CID 95367250
3-fluoro-N-(3-hydroxy-3-naphthalen-1-ylpropyl)benzenesulfonamide
CID 90524496
N-(3-hydroxybutyl)-2,5-dimethoxybenzenesulfonamide
CID 64912067
N-[2-(2,3-dimethoxyphenoxy)ethyl]-2,4-dimethoxybenzenesulfonamide
CID 113101989
N-benzyl-2,4-dimethoxybenzenesulfonamide
CID 17375991
2,4-dimethoxy-N-[2-methoxy-2-(2-methylphenyl)ethyl]benzenesulfonamide
CID 90598905
N-(3-hydroxy-3-naphthalen-1-ylpropyl)-4-propylbenzenesulfonamide
CID 90524520
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,4-dimethoxybenzenesulfonamide
CID 90613527
2,4-dimethoxy-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 6468216
N-(6-hydroxyhexyl)-2,4-dimethoxybenzenesulfonamide
CID 103918378

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-3-naphthalen-1-ylpropyl)-2,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-(3-hydroxy-3-naphthalen-1-ylpropyl)-2,4-dimethoxybenzenesulfonamide (CID 90524557) is N-(3-hydroxy-3-naphthalen-1-ylpropyl)-2,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-(3-hydroxy-3-naphthalen-1-ylpropyl)-2,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-(3-hydroxy-3-naphthalen-1-ylpropyl)-2,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCC(O)c2cccc3ccccc23)c(OC)c1.
What is the InChIKey of N-(3-hydroxy-3-naphthalen-1-ylpropyl)-2,4-dimethoxybenzenesulfonamide?
The InChIKey is MLRTVVJZYDYXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-26-16-10-11-21(20(14-16)27-2)28(24,25)22-13-12-19(23)18-9-5-7-15-6-3-4-8-17(15)18/h3-11,14,19,22-23H,12-13H2,1-2H3.
What are the key properties of N-(3-hydroxy-3-naphthalen-1-ylpropyl)-2,4-dimethoxybenzenesulfonamide?
N-(3-hydroxy-3-naphthalen-1-ylpropyl)-2,4-dimethoxybenzenesulfonamide has a molecular weight of 401.48 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-3-naphthalen-1-ylpropyl)-2,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 90524557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).