[5-[(2-methoxyphenyl)methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate

C25H23NO6S2 — CID 10311269

IUPAC[5-[(2-methoxyphenyl)methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate
SMILESCOc1ccccc1CNS(=O)(=O)c1cccc2c(OS(=O)(=O)c3ccc(C)cc3)cccc12
InChIInChI=1S/C25H23NO6S2/c1-18-13-15-20(16-14-18)34(29,30)32-24-11-5-9-22-21(24)8-6-12-25(22)33(27,28)26-17-19-7-3-4-10-23(19)31-2/h3-16,26H,17H2,1-2H3
InChIKeyQGPDGPGTUKLGEP-UHFFFAOYSA-N
MW497.59 g/mol
LogP4.40
Rot. Bonds8

About [5-[(2-methoxyphenyl)methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate

[5-[(2-methoxyphenyl)methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate (PubChem CID 10311269) has the molecular formula C25H23NO6S2 and a molecular weight of 497.59 g/mol. Its IUPAC name is [5-[(2-methoxyphenyl)methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-[(2-methoxyphenyl)methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate
PubChem CID10311269
Molecular FormulaC25H23NO6S2
Molecular Weight497.59 g/mol
Exact Mass497.10
IUPAC Name[5-[(2-methoxyphenyl)methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate
SMILESCOc1ccccc1CNS(=O)(=O)c1cccc2c(OS(=O)(=O)c3ccc(C)cc3)cccc12
InChIInChI=1S/C25H23NO6S2/c1-18-13-15-20(16-14-18)34(29,30)32-24-11-5-9-22-21(24)8-6-12-25(22)33(27,28)26-17-19-7-3-4-10-23(19)31-2/h3-16,26H,17H2,1-2H3
InChIKeyQGPDGPGTUKLGEP-UHFFFAOYSA-N
XLogP4.40
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[5-[[4-(dimethylamino)phenyl]methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate
CID 10128406
[2-[(4-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate
CID 126122054
N-[(2-methoxyphenyl)methyl]-3-methylbenzenesulfonamide
CID 3841493
N-[(2-methoxyphenyl)methyl]isoquinoline-5-sulfonamide;hydrochloride
CID 16846036
[2-[(4-methylanilino)methyl]phenyl] benzenesulfonate
CID 126116619
2-hydrazinyl-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 43454817
4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid
CID 22352898
N-[(2-methoxy-5-methylphenyl)methyl]-2-methylbenzenesulfonamide
CID 110779879
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
2,4-dimethoxy-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 6468216
4-(bromomethyl)-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 65481384
4-(chloromethyl)-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 172793035

Frequently Asked Questions

What is the IUPAC name of [5-[(2-methoxyphenyl)methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [5-[(2-methoxyphenyl)methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate (CID 10311269) is [5-[(2-methoxyphenyl)methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-[(2-methoxyphenyl)methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-[(2-methoxyphenyl)methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate is COc1ccccc1CNS(=O)(=O)c1cccc2c(OS(=O)(=O)c3ccc(C)cc3)cccc12.
What is the InChIKey of [5-[(2-methoxyphenyl)methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate?
The InChIKey is QGPDGPGTUKLGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO6S2/c1-18-13-15-20(16-14-18)34(29,30)32-24-11-5-9-22-21(24)8-6-12-25(22)33(27,28)26-17-19-7-3-4-10-23(19)31-2/h3-16,26H,17H2,1-2H3.
What are the key properties of [5-[(2-methoxyphenyl)methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate?
[5-[(2-methoxyphenyl)methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate has a molecular weight of 497.59 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-methoxyphenyl)methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10311269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).