(NE)-N-[1-[5-methyl-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethylidene]hydroxylamine

C14H21NO4S — CID 106725527

IUPAC(NE)-N-[1-[5-methyl-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethylidene]hydroxylamine
SMILESC/C(=N\O)c1cc(C)ccc1OCCS(=O)(=O)C(C)C
InChIInChI=1S/C14H21NO4S/c1-10(2)20(17,18)8-7-19-14-6-5-11(3)9-13(14)12(4)15-16/h5-6,9-10,16H,7-8H2,1-4H3/b15-12+
InChIKeyNBFNFBHLFBRXRD-NTCAYCPXSA-N
MW299.39 g/mol
LogP2.40
Rot. Bonds6

About (NE)-N-[1-[5-methyl-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethylidene]hydroxylamine

(NE)-N-[1-[5-methyl-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethylidene]hydroxylamine (PubChem CID 106725527) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is (NE)-N-[1-[5-methyl-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[5-methyl-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethylidene]hydroxylamine
PubChem CID106725527
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name(NE)-N-[1-[5-methyl-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethylidene]hydroxylamine
SMILESC/C(=N\O)c1cc(C)ccc1OCCS(=O)(=O)C(C)C
InChIInChI=1S/C14H21NO4S/c1-10(2)20(17,18)8-7-19-14-6-5-11(3)9-13(14)12(4)15-16/h5-6,9-10,16H,7-8H2,1-4H3/b15-12+
InChIKeyNBFNFBHLFBRXRD-NTCAYCPXSA-N
XLogP2.40
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-(3-ethylsulfonylpropoxy)-5-methylphenyl]ethylidene]hydroxylamine
CID 77055461
(NE)-N-[1-[5-methyl-2-(4-methylpentoxy)phenyl]ethylidene]hydroxylamine
CID 83157735
3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]propan-1-ol
CID 98511673
1,4-dimethyl-2-(2-propan-2-ylsulfonylethoxy)benzene
CID 106732643
(NE)-N-[1-(2-hexadecoxy-5-methylphenyl)ethylidene]hydroxylamine
CID 98298024
3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]-N,N-dimethylpropanamide
CID 54878942
(NE)-N-[1-[4-methyl-2-(2-propylsulfonylethoxy)phenyl]ethylidene]hydroxylamine
CID 106725537
N-[1-[5-methyl-2-(2-phenylsulfanylethoxy)phenyl]ethylidene]hydroxylamine
CID 79227708
N-[1-(2-methoxy-5-methylphenyl)ethylidene]hydroxylamine
CID 74880473
N-[1-[2-(1-methoxypropan-2-yloxy)-5-methylphenyl]ethylidene]hydroxylamine
CID 77020729
5-chloro-2-(2-propan-2-ylsulfonylethoxy)benzoic acid
CID 106721771
5-methoxy-2-(2-propan-2-ylsulfonylethoxy)benzoic acid
CID 106721778

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[5-methyl-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[5-methyl-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethylidene]hydroxylamine (CID 106725527) is (NE)-N-[1-[5-methyl-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[5-methyl-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[5-methyl-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethylidene]hydroxylamine is C/C(=N\O)c1cc(C)ccc1OCCS(=O)(=O)C(C)C.
What is the InChIKey of (NE)-N-[1-[5-methyl-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethylidene]hydroxylamine?
The InChIKey is NBFNFBHLFBRXRD-NTCAYCPXSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-10(2)20(17,18)8-7-19-14-6-5-11(3)9-13(14)12(4)15-16/h5-6,9-10,16H,7-8H2,1-4H3/b15-12+.
What are the key properties of (NE)-N-[1-[5-methyl-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethylidene]hydroxylamine?
(NE)-N-[1-[5-methyl-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethylidene]hydroxylamine has a molecular weight of 299.39 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[5-methyl-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethylidene]hydroxylamine is sourced from PubChem (CID 106725527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).