[(2-methoxy-3,4-dihydronaphthalen-1-yl)amino] 4-methylbenzenesulfonate

C18H19NO4S — CID 57175041

IUPAC[(2-methoxy-3,4-dihydronaphthalen-1-yl)amino] 4-methylbenzenesulfonate
SMILESCOC1=C(NOS(=O)(=O)c2ccc(C)cc2)c2ccccc2CC1
InChIInChI=1S/C18H19NO4S/c1-13-7-10-15(11-8-13)24(20,21)23-19-18-16-6-4-3-5-14(16)9-12-17(18)22-2/h3-8,10-11,19H,9,12H2,1-2H3
InChIKeyALEIGZNWSXZJGN-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.17
Rot. Bonds5

About [(2-methoxy-3,4-dihydronaphthalen-1-yl)amino] 4-methylbenzenesulfonate

[(2-methoxy-3,4-dihydronaphthalen-1-yl)amino] 4-methylbenzenesulfonate (PubChem CID 57175041) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is [(2-methoxy-3,4-dihydronaphthalen-1-yl)amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2-methoxy-3,4-dihydronaphthalen-1-yl)amino] 4-methylbenzenesulfonate
PubChem CID57175041
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name[(2-methoxy-3,4-dihydronaphthalen-1-yl)amino] 4-methylbenzenesulfonate
SMILESCOC1=C(NOS(=O)(=O)c2ccc(C)cc2)c2ccccc2CC1
InChIInChI=1S/C18H19NO4S/c1-13-7-10-15(11-8-13)24(20,21)23-19-18-16-6-4-3-5-14(16)9-12-17(18)22-2/h3-8,10-11,19H,9,12H2,1-2H3
InChIKeyALEIGZNWSXZJGN-UHFFFAOYSA-N
XLogP3.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 11472135
2-[(4-methylphenyl)sulfonyloxyamino]benzoic acid
CID 15210078
(methoxyamino) 4-methylbenzenesulfonate
CID 175159749
2,3-dihydro-1-benzofuran;methyl 4-methylbenzenesulfonate
CID 87756103
[2-(cyanomethyl)-5-methoxyanilino] 4-methylbenzenesulfonate
CID 57137909
(1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
CID 87855756
CID 172832432
CID 172832432
(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl) 4-methylbenzenesulfonate
CID 72756933
[(5-methoxy-2-methylbenzo[g][1]benzofuran-3-yl)amino] 4-methylbenzenesulfonate
CID 123834761
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886

Frequently Asked Questions

What is the IUPAC name of [(2-methoxy-3,4-dihydronaphthalen-1-yl)amino] 4-methylbenzenesulfonate?
The IUPAC name of [(2-methoxy-3,4-dihydronaphthalen-1-yl)amino] 4-methylbenzenesulfonate (CID 57175041) is [(2-methoxy-3,4-dihydronaphthalen-1-yl)amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2-methoxy-3,4-dihydronaphthalen-1-yl)amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(2-methoxy-3,4-dihydronaphthalen-1-yl)amino] 4-methylbenzenesulfonate is COC1=C(NOS(=O)(=O)c2ccc(C)cc2)c2ccccc2CC1.
What is the InChIKey of [(2-methoxy-3,4-dihydronaphthalen-1-yl)amino] 4-methylbenzenesulfonate?
The InChIKey is ALEIGZNWSXZJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-13-7-10-15(11-8-13)24(20,21)23-19-18-16-6-4-3-5-14(16)9-12-17(18)22-2/h3-8,10-11,19H,9,12H2,1-2H3.
What are the key properties of [(2-methoxy-3,4-dihydronaphthalen-1-yl)amino] 4-methylbenzenesulfonate?
[(2-methoxy-3,4-dihydronaphthalen-1-yl)amino] 4-methylbenzenesulfonate has a molecular weight of 345.42 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methoxy-3,4-dihydronaphthalen-1-yl)amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 57175041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).