N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(thiophen-2-ylmethylideneamino)oxyacetamide

C19H22ClN3O4S2 — CID 4172811

IUPACN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(thiophen-2-ylmethylideneamino)oxyacetamide
SMILESO=C(CON=Cc1cccs1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C19H22ClN3O4S2/c20-17-8-7-16(29(25,26)23-9-3-1-2-4-10-23)12-18(17)22-19(24)14-27-21-13-15-6-5-11-28-15/h5-8,11-13H,1-4,9-10,14H2,(H,22,24)
InChIKeyDFMVEYMKZNBAHH-UHFFFAOYSA-N
MW455.99 g/mol
LogP3.96
Rot. Bonds7

About N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(thiophen-2-ylmethylideneamino)oxyacetamide

N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(thiophen-2-ylmethylideneamino)oxyacetamide (PubChem CID 4172811) has the molecular formula C19H22ClN3O4S2 and a molecular weight of 455.99 g/mol. Its IUPAC name is N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(thiophen-2-ylmethylideneamino)oxyacetamide.

Molecular Properties

Compound NameN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(thiophen-2-ylmethylideneamino)oxyacetamide
PubChem CID4172811
Molecular FormulaC19H22ClN3O4S2
Molecular Weight455.99 g/mol
Exact Mass455.07
IUPAC NameN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(thiophen-2-ylmethylideneamino)oxyacetamide
SMILESO=C(CON=Cc1cccs1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C19H22ClN3O4S2/c20-17-8-7-16(29(25,26)23-9-3-1-2-4-10-23)12-18(17)22-19(24)14-27-21-13-15-6-5-11-28-15/h5-8,11-13H,1-4,9-10,14H2,(H,22,24)
InChIKeyDFMVEYMKZNBAHH-UHFFFAOYSA-N
XLogP3.96
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 4856477
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3945717
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7699132
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 6092486
2-(azepan-1-yl)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4818242
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 4061691
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3595411
2-[(E)-(4-chlorophenyl)methylideneamino]oxy-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 18270213
[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 3893296
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(2-fluorophenoxy)acetamide
CID 7433996
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 4622091
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-phenylsulfanylacetamide
CID 3984580

Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(thiophen-2-ylmethylideneamino)oxyacetamide?
The IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(thiophen-2-ylmethylideneamino)oxyacetamide (CID 4172811) is N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(thiophen-2-ylmethylideneamino)oxyacetamide.
What is the SMILES notation for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(thiophen-2-ylmethylideneamino)oxyacetamide?
The canonical SMILES for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(thiophen-2-ylmethylideneamino)oxyacetamide is O=C(CON=Cc1cccs1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl.
What is the InChIKey of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(thiophen-2-ylmethylideneamino)oxyacetamide?
The InChIKey is DFMVEYMKZNBAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4S2/c20-17-8-7-16(29(25,26)23-9-3-1-2-4-10-23)12-18(17)22-19(24)14-27-21-13-15-6-5-11-28-15/h5-8,11-13H,1-4,9-10,14H2,(H,22,24).
What are the key properties of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(thiophen-2-ylmethylideneamino)oxyacetamide?
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(thiophen-2-ylmethylideneamino)oxyacetamide has a molecular weight of 455.99 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(thiophen-2-ylmethylideneamino)oxyacetamide is sourced from PubChem (CID 4172811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).