[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate

C19H18Cl3N3O4S — CID 19293833

IUPAC[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESN/C(=N\OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H18Cl3N3O4S/c20-13-1-4-15(5-2-13)30(27,28)25-9-7-12(8-10-25)19(26)29-24-18(23)16-6-3-14(21)11-17(16)22/h1-6,11-12H,7-10H2,(H2,23,24)
InChIKeyLDDWSUKOXAJAJG-UHFFFAOYSA-N
MW490.80 g/mol
LogP3.91
Rot. Bonds5

About [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate

[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 19293833) has the molecular formula C19H18Cl3N3O4S and a molecular weight of 490.80 g/mol. Its IUPAC name is [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID19293833
Molecular FormulaC19H18Cl3N3O4S
Molecular Weight490.80 g/mol
Exact Mass489.01
IUPAC Name[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESN/C(=N\OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H18Cl3N3O4S/c20-13-1-4-15(5-2-13)30(27,28)25-9-7-12(8-10-25)19(26)29-24-18(23)16-6-3-14(21)11-17(16)22/h1-6,11-12H,7-10H2,(H2,23,24)
InChIKeyLDDWSUKOXAJAJG-UHFFFAOYSA-N
XLogP3.91
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.80
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-fluorophenyl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 19292032
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 19324347
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate
CID 19292280
[(1R)-1-cyanoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739720
1-(4-chlorophenyl)sulfonyl-N-methoxypiperidine-4-carboxamide
CID 27745097
(2,4-dichlorophenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
CID 55412305
(2,6-dimethylphenyl) 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 8765614
(2,4-dichlorophenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 55335218
1-(4-chlorophenyl)sulfonyl-N-methoxy-N-methylpiperidine-4-carboxamide
CID 27740023
[(2R)-1-amino-1-oxopropan-2-yl] 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 7953770
1-[(3R)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-2-methylpropan-1-one
CID 171725635
N-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dichlorobenzamide
CID 1010211

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate (CID 19293833) is [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate is N/C(=N\OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is LDDWSUKOXAJAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3N3O4S/c20-13-1-4-15(5-2-13)30(27,28)25-9-7-12(8-10-25)19(26)29-24-18(23)16-6-3-14(21)11-17(16)22/h1-6,11-12H,7-10H2,(H2,23,24).
What are the key properties of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 490.80 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 19293833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).