[(E)-3-(4-methylphenyl)butan-2-ylideneamino] naphthalene-2-sulfonate

C21H21NO3S — CID 53341943

IUPAC[(E)-3-(4-methylphenyl)butan-2-ylideneamino] naphthalene-2-sulfonate
SMILESC/C(=N\OS(=O)(=O)c1ccc2ccccc2c1)C(C)c1ccc(C)cc1
InChIInChI=1S/C21H21NO3S/c1-15-8-10-18(11-9-15)16(2)17(3)22-25-26(23,24)21-13-12-19-6-4-5-7-20(19)14-21/h4-14,16H,1-3H3/b22-17+
InChIKeyAJWGWQRVVHOORF-OQKWZONESA-N
MW367.47 g/mol
LogP5.03
Rot. Bonds5

About [(E)-3-(4-methylphenyl)butan-2-ylideneamino] naphthalene-2-sulfonate

[(E)-3-(4-methylphenyl)butan-2-ylideneamino] naphthalene-2-sulfonate (PubChem CID 53341943) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is [(E)-3-(4-methylphenyl)butan-2-ylideneamino] naphthalene-2-sulfonate.

Molecular Properties

Compound Name[(E)-3-(4-methylphenyl)butan-2-ylideneamino] naphthalene-2-sulfonate
PubChem CID53341943
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name[(E)-3-(4-methylphenyl)butan-2-ylideneamino] naphthalene-2-sulfonate
SMILESC/C(=N\OS(=O)(=O)c1ccc2ccccc2c1)C(C)c1ccc(C)cc1
InChIInChI=1S/C21H21NO3S/c1-15-8-10-18(11-9-15)16(2)17(3)22-25-26(23,24)21-13-12-19-6-4-5-7-20(19)14-21/h4-14,16H,1-3H3/b22-17+
InChIKeyAJWGWQRVVHOORF-OQKWZONESA-N
XLogP5.03
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.47
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-[4-(trifluoromethyl)phenyl]butan-2-ylideneamino] naphthalene-2-sulfonate
CID 53342119
[(Z)-[cyano-(4-methylphenyl)methylidene]amino] naphthalene-2-sulfonate
CID 20662975
[1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] naphthalene-2-sulfonate
CID 72565732
propan-2-yl naphthalene-2-sulfonate
CID 54505211
ethyl 2-naphthalen-2-ylsulfonyloxyimino-3-oxo-3-phenylpropanoate
CID 54532875
4-(4-methylphenyl)sulfonyl-1-naphthalen-2-ylbut-2-yn-1-ol
CID 101160197
methoxy naphthalene-2-sulfonate
CID 154112569
3-(6-methylsulfonylnaphthalen-2-yl)butan-2-one
CID 159692775
[1-(5-methyl-3-pyridinyl)ethylideneamino] 4-methylbenzenesulfonate
CID 72519095
methyl 6-methylnaphthalene-2-sulfonate
CID 101111367
ethyl naphthalene-2-sulfonate;iron
CID 87451141
2-[4-[(4-methylphenyl)methyl]phenyl]sulfonylnaphthalene
CID 54552474

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(4-methylphenyl)butan-2-ylideneamino] naphthalene-2-sulfonate?
The IUPAC name of [(E)-3-(4-methylphenyl)butan-2-ylideneamino] naphthalene-2-sulfonate (CID 53341943) is [(E)-3-(4-methylphenyl)butan-2-ylideneamino] naphthalene-2-sulfonate.
What is the SMILES notation for [(E)-3-(4-methylphenyl)butan-2-ylideneamino] naphthalene-2-sulfonate?
The canonical SMILES for [(E)-3-(4-methylphenyl)butan-2-ylideneamino] naphthalene-2-sulfonate is C/C(=N\OS(=O)(=O)c1ccc2ccccc2c1)C(C)c1ccc(C)cc1.
What is the InChIKey of [(E)-3-(4-methylphenyl)butan-2-ylideneamino] naphthalene-2-sulfonate?
The InChIKey is AJWGWQRVVHOORF-OQKWZONESA-N. The full InChI is InChI=1S/C21H21NO3S/c1-15-8-10-18(11-9-15)16(2)17(3)22-25-26(23,24)21-13-12-19-6-4-5-7-20(19)14-21/h4-14,16H,1-3H3/b22-17+.
What are the key properties of [(E)-3-(4-methylphenyl)butan-2-ylideneamino] naphthalene-2-sulfonate?
[(E)-3-(4-methylphenyl)butan-2-ylideneamino] naphthalene-2-sulfonate has a molecular weight of 367.47 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(4-methylphenyl)butan-2-ylideneamino] naphthalene-2-sulfonate is sourced from PubChem (CID 53341943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).