N-[3,4-bis[2-(benzenesulfonyl)ethoxy]phenyl]-N-oxidohydroxylamine

C22H22NO8S2- — CID 5073116

IUPACN-[3,4-bis[2-(benzenesulfonyl)ethoxy]phenyl]-N-oxidohydroxylamine
SMILESO=S(=O)(CCOc1ccc(N([O-])O)cc1OCCS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H22NO8S2/c24-23(25)18-11-12-21(30-13-15-32(26,27)19-7-3-1-4-8-19)22(17-18)31-14-16-33(28,29)20-9-5-2-6-10-20/h1-12,17,24H,13-16H2/q-1
InChIKeyLOXNAFJHDSPBSO-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.09
Rot. Bonds11

About N-[3,4-bis[2-(benzenesulfonyl)ethoxy]phenyl]-N-oxidohydroxylamine

N-[3,4-bis[2-(benzenesulfonyl)ethoxy]phenyl]-N-oxidohydroxylamine (PubChem CID 5073116) has the molecular formula C22H22NO8S2- and a molecular weight of 492.55 g/mol. Its IUPAC name is N-[3,4-bis[2-(benzenesulfonyl)ethoxy]phenyl]-N-oxidohydroxylamine.

Molecular Properties

Compound NameN-[3,4-bis[2-(benzenesulfonyl)ethoxy]phenyl]-N-oxidohydroxylamine
PubChem CID5073116
Molecular FormulaC22H22NO8S2-
Molecular Weight492.55 g/mol
Exact Mass492.08
IUPAC NameN-[3,4-bis[2-(benzenesulfonyl)ethoxy]phenyl]-N-oxidohydroxylamine
SMILESO=S(=O)(CCOc1ccc(N([O-])O)cc1OCCS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H22NO8S2/c24-23(25)18-11-12-21(30-13-15-32(26,27)19-7-3-1-4-8-19)22(17-18)31-14-16-33(28,29)20-9-5-2-6-10-20/h1-12,17,24H,13-16H2/q-1
InChIKeyLOXNAFJHDSPBSO-UHFFFAOYSA-N
XLogP3.09
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-bromophenyl)sulfonylethoxy]thiophene-2-carboxylic acid
CID 63338403
2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylethoxy]naphthalene-1-carboxylic acid
CID 10917562
3-(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 110422910
4-[2-(benzenesulfonyl)ethoxy]benzoic acid
CID 43532538
N-[3-butoxy-4-(oxiran-2-ylmethoxy)phenyl]-N-oxidohydroxylamine
CID 163146070
3-[hydroxy(oxido)amino]benzenesulfonic acid
CID 163168540
5-[2-(benzenesulfonyl)ethoxy]-2-hydroxybenzoic acid
CID 19106295
3-[hydroxy(oxido)amino]benzenesulfonyl chloride
CID 155625333
2-(benzenesulfonyl)ethoxy-dimethylazanium
CID 173223937
[2-[2-(3-bromophenyl)sulfonylethoxy]phenyl]methanamine
CID 64699066
3-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylethoxy]benzoic acid
CID 70366860
2-fluoroethylsulfonylbenzene
CID 66796542

Frequently Asked Questions

What is the IUPAC name of N-[3,4-bis[2-(benzenesulfonyl)ethoxy]phenyl]-N-oxidohydroxylamine?
The IUPAC name of N-[3,4-bis[2-(benzenesulfonyl)ethoxy]phenyl]-N-oxidohydroxylamine (CID 5073116) is N-[3,4-bis[2-(benzenesulfonyl)ethoxy]phenyl]-N-oxidohydroxylamine.
What is the SMILES notation for N-[3,4-bis[2-(benzenesulfonyl)ethoxy]phenyl]-N-oxidohydroxylamine?
The canonical SMILES for N-[3,4-bis[2-(benzenesulfonyl)ethoxy]phenyl]-N-oxidohydroxylamine is O=S(=O)(CCOc1ccc(N([O-])O)cc1OCCS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[3,4-bis[2-(benzenesulfonyl)ethoxy]phenyl]-N-oxidohydroxylamine?
The InChIKey is LOXNAFJHDSPBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22NO8S2/c24-23(25)18-11-12-21(30-13-15-32(26,27)19-7-3-1-4-8-19)22(17-18)31-14-16-33(28,29)20-9-5-2-6-10-20/h1-12,17,24H,13-16H2/q-1.
What are the key properties of N-[3,4-bis[2-(benzenesulfonyl)ethoxy]phenyl]-N-oxidohydroxylamine?
N-[3,4-bis[2-(benzenesulfonyl)ethoxy]phenyl]-N-oxidohydroxylamine has a molecular weight of 492.55 g/mol, XLogP of 3.09, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-bis[2-(benzenesulfonyl)ethoxy]phenyl]-N-oxidohydroxylamine is sourced from PubChem (CID 5073116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).