[(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate

C17H18ClN3O4S2 — CID 19324347

IUPAC[(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESN/C(=N\OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cccs1
InChIInChI=1S/C17H18ClN3O4S2/c18-13-3-5-14(6-4-13)27(23,24)21-9-7-12(8-10-21)17(22)25-20-16(19)15-2-1-11-26-15/h1-6,11-12H,7-10H2,(H2,19,20)
InChIKeyVRKXEYAWUVUHJL-UHFFFAOYSA-N
MW427.94 g/mol
LogP2.67
Rot. Bonds5

About [(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate

[(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 19324347) has the molecular formula C17H18ClN3O4S2 and a molecular weight of 427.94 g/mol. Its IUPAC name is [(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID19324347
Molecular FormulaC17H18ClN3O4S2
Molecular Weight427.94 g/mol
Exact Mass427.04
IUPAC Name[(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESN/C(=N\OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cccs1
InChIInChI=1S/C17H18ClN3O4S2/c18-13-3-5-14(6-4-13)27(23,24)21-9-7-12(8-10-21)17(22)25-20-16(19)15-2-1-11-26-15/h1-6,11-12H,7-10H2,(H2,19,20)
InChIKeyVRKXEYAWUVUHJL-UHFFFAOYSA-N
XLogP2.67
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 52.67
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': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 19293833
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 19292032
N-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]thiophene-2-carboxamide
CID 46151974
N-[(1R)-1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]thiophene-2-carboxamide
CID 93200555
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 19296353
(2,6-dimethylphenyl) 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 8765614
1-(4-chlorophenyl)sulfonyl-N-cyclopropyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 1452394
[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-thiophen-2-ylmethanol
CID 131903485
[(1R)-1-cyanoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739720
1-(4-chlorophenyl)sulfonyl-N-methoxypiperidine-4-carboxamide
CID 27745097
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 16570353
(4-chlorophenyl) 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 27844069

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate (CID 19324347) is [(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate is N/C(=N\OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cccs1.
What is the InChIKey of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is VRKXEYAWUVUHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4S2/c18-13-3-5-14(6-4-13)27(23,24)21-9-7-12(8-10-21)17(22)25-20-16(19)15-2-1-11-26-15/h1-6,11-12H,7-10H2,(H2,19,20).
What are the key properties of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 427.94 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 19324347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).