[4-(3,5-dichlorophenoxy)-3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]sulfonylphenyl]-oxoazanium

C22H29Cl2N4O4S+ — CID 142219133

IUPAC[4-(3,5-dichlorophenoxy)-3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]sulfonylphenyl]-oxoazanium
SMILESCCN(CC)CCN1CCN(S(=O)(=O)c2cc([NH+]=O)ccc2Oc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C22H28Cl2N4O4S/c1-3-26(4-2)7-8-27-9-11-28(12-10-27)33(30,31)22-16-19(25-29)5-6-21(22)32-20-14-17(23)13-18(24)15-20/h5-6,13-16H,3-4,7-12H2,1-2H3/p+1
InChIKeyLGHFBVNLSDIRQL-UHFFFAOYSA-O
MW516.47 g/mol
LogP2.91
Rot. Bonds10

About [4-(3,5-dichlorophenoxy)-3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]sulfonylphenyl]-oxoazanium

[4-(3,5-dichlorophenoxy)-3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]sulfonylphenyl]-oxoazanium (PubChem CID 142219133) has the molecular formula C22H29Cl2N4O4S+ and a molecular weight of 516.47 g/mol. Its IUPAC name is [4-(3,5-dichlorophenoxy)-3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]sulfonylphenyl]-oxoazanium.

Molecular Properties

Compound Name[4-(3,5-dichlorophenoxy)-3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]sulfonylphenyl]-oxoazanium
PubChem CID142219133
Molecular FormulaC22H29Cl2N4O4S+
Molecular Weight516.47 g/mol
Exact Mass515.13
IUPAC Name[4-(3,5-dichlorophenoxy)-3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]sulfonylphenyl]-oxoazanium
SMILESCCN(CC)CCN1CCN(S(=O)(=O)c2cc([NH+]=O)ccc2Oc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C22H28Cl2N4O4S/c1-3-26(4-2)7-8-27-9-11-28(12-10-27)33(30,31)22-16-19(25-29)5-6-21(22)32-20-14-17(23)13-18(24)15-20/h5-6,13-16H,3-4,7-12H2,1-2H3/p+1
InChIKeyLGHFBVNLSDIRQL-UHFFFAOYSA-O
XLogP2.91
TPSA84.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(3,5-dichlorophenoxy)-3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]sulfonylphenyl]-oxoazanium with MolForge

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Related Compounds

3-[4-[2-(3,5-dichlorophenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 59260893
4-(3,5-dichlorophenoxy)-3-[4-(3-methoxypropyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 66974908
1-[4-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonylpiperazin-1-yl]ethanone
CID 90740064
1-[5-bromo-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperazine
CID 59260730
tert-butyl 4-[2-(3,5-dichlorophenoxy)-5-(dimethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 59260784
4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylaniline
CID 59442855
4-(3,5-dichlorophenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide
CID 59260923
[[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]amino] dihydrogen phosphate
CID 87222314
1-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonyl-4-piperidin-1-ylpiperidine;formaldehyde;methanol
CID 142218955
1-butyl-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 113072830
2-chloro-4-(3,5-dichlorophenoxy)-5-piperazin-1-ylsulfonylbenzoate
CID 59260924
3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)propanamide
CID 3236122

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dichlorophenoxy)-3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]sulfonylphenyl]-oxoazanium?
The IUPAC name of [4-(3,5-dichlorophenoxy)-3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]sulfonylphenyl]-oxoazanium (CID 142219133) is [4-(3,5-dichlorophenoxy)-3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]sulfonylphenyl]-oxoazanium.
What is the SMILES notation for [4-(3,5-dichlorophenoxy)-3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]sulfonylphenyl]-oxoazanium?
The canonical SMILES for [4-(3,5-dichlorophenoxy)-3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]sulfonylphenyl]-oxoazanium is CCN(CC)CCN1CCN(S(=O)(=O)c2cc([NH+]=O)ccc2Oc2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of [4-(3,5-dichlorophenoxy)-3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]sulfonylphenyl]-oxoazanium?
The InChIKey is LGHFBVNLSDIRQL-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28Cl2N4O4S/c1-3-26(4-2)7-8-27-9-11-28(12-10-27)33(30,31)22-16-19(25-29)5-6-21(22)32-20-14-17(23)13-18(24)15-20/h5-6,13-16H,3-4,7-12H2,1-2H3/p+1.
What are the key properties of [4-(3,5-dichlorophenoxy)-3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]sulfonylphenyl]-oxoazanium?
[4-(3,5-dichlorophenoxy)-3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]sulfonylphenyl]-oxoazanium has a molecular weight of 516.47 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dichlorophenoxy)-3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]sulfonylphenyl]-oxoazanium is sourced from PubChem (CID 142219133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).