N'-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]thiophene-3-carboximidamide

C21H22N4O4S2 — CID 55411888

IUPACN'-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]thiophene-3-carboximidamide
SMILESN/C(=N/OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccsc1
InChIInChI=1S/C21H22N4O4S2/c22-21(18-7-12-30-15-18)23-29-14-20(26)24-8-10-25(11-9-24)31(27,28)19-6-5-16-3-1-2-4-17(16)13-19/h1-7,12-13,15H,8-11,14H2,(H2,22,23)
InChIKeyMLUWGEBJBOJJNI-UHFFFAOYSA-N
MW458.57 g/mol
LogP2.07
Rot. Bonds6

About N'-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]thiophene-3-carboximidamide

N'-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]thiophene-3-carboximidamide (PubChem CID 55411888) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N'-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]thiophene-3-carboximidamide.

Molecular Properties

Compound NameN'-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]thiophene-3-carboximidamide
PubChem CID55411888
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC NameN'-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]thiophene-3-carboximidamide
SMILESN/C(=N/OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccsc1
InChIInChI=1S/C21H22N4O4S2/c22-21(18-7-12-30-15-18)23-29-14-20(26)24-8-10-25(11-9-24)31(27,28)19-6-5-16-3-1-2-4-17(16)13-19/h1-7,12-13,15H,8-11,14H2,(H2,22,23)
InChIKeyMLUWGEBJBOJJNI-UHFFFAOYSA-N
XLogP2.07
TPSA105.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 9495933
[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] thiophene-2-carboxylate
CID 71905138
4-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 45417208
2-(2-hydroxyphenoxy)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 4807182
2-[(E)-(2,4-dichlorophenyl)methylideneamino]oxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 6893011
2-[(2,4-dichlorophenyl)methylideneamino]oxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 2111225
2-[(E)-[amino(thiophen-3-yl)methylidene]amino]oxy-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 55411760
3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one
CID 17478579
2-(3-methylphenoxy)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 1151528
[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate
CID 42965883
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 1072046
2-(cyclopropylmethylamino)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 119678254

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]thiophene-3-carboximidamide?
The IUPAC name of N'-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]thiophene-3-carboximidamide (CID 55411888) is N'-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]thiophene-3-carboximidamide.
What is the SMILES notation for N'-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]thiophene-3-carboximidamide?
The canonical SMILES for N'-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]thiophene-3-carboximidamide is N/C(=N/OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccsc1.
What is the InChIKey of N'-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]thiophene-3-carboximidamide?
The InChIKey is MLUWGEBJBOJJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c22-21(18-7-12-30-15-18)23-29-14-20(26)24-8-10-25(11-9-24)31(27,28)19-6-5-16-3-1-2-4-17(16)13-19/h1-7,12-13,15H,8-11,14H2,(H2,22,23).
What are the key properties of N'-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]thiophene-3-carboximidamide?
N'-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]thiophene-3-carboximidamide has a molecular weight of 458.57 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]thiophene-3-carboximidamide is sourced from PubChem (CID 55411888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).