[(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] methanesulfonate

C20H17NO4S — CID 172989069

IUPAC[(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] methanesulfonate
SMILESCc1ccc(C(=O)/C(=N/OS(C)(=O)=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C20H17NO4S/c1-14-12-13-18(17-11-7-6-10-16(14)17)20(22)19(21-25-26(2,23)24)15-8-4-3-5-9-15/h3-13H,1-2H3/b21-19+
InChIKeyHOABZWSSQLDQAF-XUTLUUPISA-N
MW367.43 g/mol
LogP3.71
Rot. Bonds5

About [(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] methanesulfonate

[(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] methanesulfonate (PubChem CID 172989069) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is [(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] methanesulfonate
PubChem CID172989069
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name[(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] methanesulfonate
SMILESCc1ccc(C(=O)/C(=N/OS(C)(=O)=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C20H17NO4S/c1-14-12-13-18(17-11-7-6-10-16(14)17)20(22)19(21-25-26(2,23)24)15-8-4-3-5-9-15/h3-13H,1-2H3/b21-19+
InChIKeyHOABZWSSQLDQAF-XUTLUUPISA-N
XLogP3.71
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-hydroxyimino-1-(4-methylnaphthalen-1-yl)-2-phenylethanone;[(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate
CID 172947463
[(E)-[2-(4-benzoylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate
CID 164755691
[(E)-[2-(4-nitronaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate
CID 164755745
[(E)-[2-[4-(2-hydroxypropoxy)naphthalen-1-yl]-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate
CID 164755718
[(E)-[2-(4-hexoxynaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate
CID 164755732
[(E)-[2-oxo-1-phenyl-2-[4-(pyrrol-1-ylmethoxy)naphthalen-1-yl]ethylidene]amino] trifluoromethanesulfonate
CID 164755680
4-methylnaphthalene-1-carboxylate;thallium(1+)
CID 22604806
4-[(E)-C-[4-(cyclohexylmethoxy)naphthalene-1-carbonyl]-N-(trifluoromethylsulfonyloxy)carbonimidoyl]benzoic acid
CID 164755679
ethyl 2-(4-methylphenyl)-2-methylsulfonyloxyiminoacetate
CID 58079029
N,4-dimethylnaphthalene-1-carboxamide
CID 90054861
methyl 4-(4-methylnaphthalen-1-yl)-4-oxobutanoate
CID 82646447
3-[(4-methylnaphthalene-1-carbonyl)amino]-6-methylsulfonylpyridine-2-carboxylic acid
CID 68977534

Frequently Asked Questions

What is the IUPAC name of [(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] methanesulfonate?
The IUPAC name of [(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] methanesulfonate (CID 172989069) is [(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] methanesulfonate.
What is the SMILES notation for [(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] methanesulfonate?
The canonical SMILES for [(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] methanesulfonate is Cc1ccc(C(=O)/C(=N/OS(C)(=O)=O)c2ccccc2)c2ccccc12.
What is the InChIKey of [(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] methanesulfonate?
The InChIKey is HOABZWSSQLDQAF-XUTLUUPISA-N. The full InChI is InChI=1S/C20H17NO4S/c1-14-12-13-18(17-11-7-6-10-16(14)17)20(22)19(21-25-26(2,23)24)15-8-4-3-5-9-15/h3-13H,1-2H3/b21-19+.
What are the key properties of [(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] methanesulfonate?
[(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] methanesulfonate has a molecular weight of 367.43 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-(4-methylnaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] methanesulfonate is sourced from PubChem (CID 172989069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).