N-[(E)-3-(benzenesulfonyl)-2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]prop-1-enyl]-N-oxidohydroxylamine

C18H18NO7S- — CID 21148839

IUPACN-[(E)-3-(benzenesulfonyl)-2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]prop-1-enyl]-N-oxidohydroxylamine
SMILESCOCc1cc2c(cc1/C(=C\N([O-])O)CS(=O)(=O)c1ccccc1)OCO2
InChIInChI=1S/C18H18NO7S/c1-24-10-13-7-17-18(26-12-25-17)8-16(13)14(9-19(20)21)11-27(22,23)15-5-3-2-4-6-15/h2-9,20H,10-12H2,1H3/q-1/b14-9-
InChIKeyDJKRAMCGJKSJPN-ZROIWOOFSA-N
MW392.41 g/mol
LogP2.57
Rot. Bonds7

About N-[(E)-3-(benzenesulfonyl)-2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]prop-1-enyl]-N-oxidohydroxylamine

N-[(E)-3-(benzenesulfonyl)-2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]prop-1-enyl]-N-oxidohydroxylamine (PubChem CID 21148839) has the molecular formula C18H18NO7S- and a molecular weight of 392.41 g/mol. Its IUPAC name is N-[(E)-3-(benzenesulfonyl)-2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]prop-1-enyl]-N-oxidohydroxylamine.

Molecular Properties

Compound NameN-[(E)-3-(benzenesulfonyl)-2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]prop-1-enyl]-N-oxidohydroxylamine
PubChem CID21148839
Molecular FormulaC18H18NO7S-
Molecular Weight392.41 g/mol
Exact Mass392.08
IUPAC NameN-[(E)-3-(benzenesulfonyl)-2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]prop-1-enyl]-N-oxidohydroxylamine
SMILESCOCc1cc2c(cc1/C(=C\N([O-])O)CS(=O)(=O)c1ccccc1)OCO2
InChIInChI=1S/C18H18NO7S/c1-24-10-13-7-17-18(26-12-25-17)8-16(13)14(9-19(20)21)11-27(22,23)15-5-3-2-4-6-15/h2-9,20H,10-12H2,1H3/q-1/b14-9-
InChIKeyDJKRAMCGJKSJPN-ZROIWOOFSA-N
XLogP2.57
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-1-one
CID 117346548
1-(benzenesulfonylmethyl)-2-(methoxymethyl)benzene
CID 122679524
2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonylacetic acid
CID 515141
5-(methoxymethyl)-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
CID 5470338
2-(benzenesulfonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 975410
dimethyl 2-(benzenesulfonylmethyl)but-2-enedioate
CID 4095019
3-(benzenesulfonyl)-2-oxopropanoic acid
CID 91929914
methyl 6-[2-(benzenesulfonyl)prop-2-enyl]-7-hydroxy-1,3-benzodioxole-5-carboxylate
CID 11025202
1-(benzenesulfonyl)-3-methoxypropan-2-ol
CID 107508907
2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)sulfonylpropan-2-ol
CID 134849095
2-(benzenesulfonyl)-N-(2-methoxyethyl)acetamide
CID 4669568
2-(6-benzoyl-1,3-benzodioxol-5-yl)-1-phenylethanone
CID 159306695

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(benzenesulfonyl)-2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]prop-1-enyl]-N-oxidohydroxylamine?
The IUPAC name of N-[(E)-3-(benzenesulfonyl)-2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]prop-1-enyl]-N-oxidohydroxylamine (CID 21148839) is N-[(E)-3-(benzenesulfonyl)-2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]prop-1-enyl]-N-oxidohydroxylamine.
What is the SMILES notation for N-[(E)-3-(benzenesulfonyl)-2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]prop-1-enyl]-N-oxidohydroxylamine?
The canonical SMILES for N-[(E)-3-(benzenesulfonyl)-2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]prop-1-enyl]-N-oxidohydroxylamine is COCc1cc2c(cc1/C(=C\N([O-])O)CS(=O)(=O)c1ccccc1)OCO2.
What is the InChIKey of N-[(E)-3-(benzenesulfonyl)-2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]prop-1-enyl]-N-oxidohydroxylamine?
The InChIKey is DJKRAMCGJKSJPN-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H18NO7S/c1-24-10-13-7-17-18(26-12-25-17)8-16(13)14(9-19(20)21)11-27(22,23)15-5-3-2-4-6-15/h2-9,20H,10-12H2,1H3/q-1/b14-9-.
What are the key properties of N-[(E)-3-(benzenesulfonyl)-2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]prop-1-enyl]-N-oxidohydroxylamine?
N-[(E)-3-(benzenesulfonyl)-2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]prop-1-enyl]-N-oxidohydroxylamine has a molecular weight of 392.41 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(benzenesulfonyl)-2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]prop-1-enyl]-N-oxidohydroxylamine is sourced from PubChem (CID 21148839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).