2-[(E)-(2,4-dichlorophenyl)methylideneamino]oxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone

C23H21Cl2N3O4S — CID 6893011

IUPAC2-[(E)-(2,4-dichlorophenyl)methylideneamino]oxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESO=C(CO/N=C/c1ccc(Cl)cc1Cl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C23H21Cl2N3O4S/c24-20-7-5-19(22(25)14-20)15-26-32-16-23(29)27-9-11-28(12-10-27)33(30,31)21-8-6-17-3-1-2-4-18(17)13-21/h1-8,13-15H,9-12,16H2/b26-15+
InChIKeyQMTQNUUNFXJWAW-CVKSISIWSA-N
MW506.41 g/mol
LogP4.03
Rot. Bonds6

About 2-[(E)-(2,4-dichlorophenyl)methylideneamino]oxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone

2-[(E)-(2,4-dichlorophenyl)methylideneamino]oxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone (PubChem CID 6893011) has the molecular formula C23H21Cl2N3O4S and a molecular weight of 506.41 g/mol. Its IUPAC name is 2-[(E)-(2,4-dichlorophenyl)methylideneamino]oxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(E)-(2,4-dichlorophenyl)methylideneamino]oxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
PubChem CID6893011
Molecular FormulaC23H21Cl2N3O4S
Molecular Weight506.41 g/mol
Exact Mass505.06
IUPAC Name2-[(E)-(2,4-dichlorophenyl)methylideneamino]oxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESO=C(CO/N=C/c1ccc(Cl)cc1Cl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C23H21Cl2N3O4S/c24-20-7-5-19(22(25)14-20)15-26-32-16-23(29)27-9-11-28(12-10-27)33(30,31)21-8-6-17-3-1-2-4-18(17)13-21/h1-8,13-15H,9-12,16H2/b26-15+
InChIKeyQMTQNUUNFXJWAW-CVKSISIWSA-N
XLogP4.03
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.41
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[(2,4-dichlorophenyl)methylideneamino]oxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 2111225
2-methoxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 9495933
2-(4-chlorophenyl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 2632052
2-(2-hydroxyphenoxy)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 4807182
4-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 45417208
N'-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]thiophene-3-carboximidamide
CID 55411888
3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one
CID 17478579
(5-chloro-2-hydroxyphenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 18105471
2-(3-methylphenoxy)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 1151528
4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylic acid
CID 54489815
[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] thiophene-2-carboxylate
CID 71905138
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 2535423

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(2,4-dichlorophenyl)methylideneamino]oxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(E)-(2,4-dichlorophenyl)methylideneamino]oxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone (CID 6893011) is 2-[(E)-(2,4-dichlorophenyl)methylideneamino]oxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(E)-(2,4-dichlorophenyl)methylideneamino]oxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(E)-(2,4-dichlorophenyl)methylideneamino]oxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone is O=C(CO/N=C/c1ccc(Cl)cc1Cl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of 2-[(E)-(2,4-dichlorophenyl)methylideneamino]oxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is QMTQNUUNFXJWAW-CVKSISIWSA-N. The full InChI is InChI=1S/C23H21Cl2N3O4S/c24-20-7-5-19(22(25)14-20)15-26-32-16-23(29)27-9-11-28(12-10-27)33(30,31)21-8-6-17-3-1-2-4-18(17)13-21/h1-8,13-15H,9-12,16H2/b26-15+.
What are the key properties of 2-[(E)-(2,4-dichlorophenyl)methylideneamino]oxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
2-[(E)-(2,4-dichlorophenyl)methylideneamino]oxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 506.41 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(2,4-dichlorophenyl)methylideneamino]oxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 6893011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).