[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate

C19H18Cl2FN3O4S — CID 19291953

IUPAC[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate
SMILESN/C(=N\OC(=O)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C19H18Cl2FN3O4S/c20-15-11-16(21)17(30(27,28)25-8-2-1-3-9-25)10-14(15)19(26)29-24-18(23)12-4-6-13(22)7-5-12/h4-7,10-11H,1-3,8-9H2,(H2,23,24)
InChIKeyMVTLVCMVLILNAV-UHFFFAOYSA-N
MW474.34 g/mol
LogP3.78
Rot. Bonds5

About [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate

[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 19291953) has the molecular formula C19H18Cl2FN3O4S and a molecular weight of 474.34 g/mol. Its IUPAC name is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate
PubChem CID19291953
Molecular FormulaC19H18Cl2FN3O4S
Molecular Weight474.34 g/mol
Exact Mass473.04
IUPAC Name[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate
SMILESN/C(=N\OC(=O)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C19H18Cl2FN3O4S/c20-15-11-16(21)17(30(27,28)25-8-2-1-3-9-25)10-14(15)19(26)29-24-18(23)12-4-6-13(22)7-5-12/h4-7,10-11H,1-3,8-9H2,(H2,23,24)
InChIKeyMVTLVCMVLILNAV-UHFFFAOYSA-N
XLogP3.78
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.34
LogP ≤ 53.78
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-(2,4-dichlorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate
CID 19292280
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate
CID 19294087
(4-fluorophenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2339639
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 19292032
cyclohexyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 8764324
4-chloro-N-(4-fluorophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2704875
[2-(4-fluorophenyl)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 7806934
2-(azepan-1-ylsulfonyl)-4-fluorobenzoic acid
CID 102919377
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
cyclohexyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 55335058
4-chloro-N-(2-chloro-4-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26693077
5-(azepan-1-ylsulfonyl)-2-bromo-4-chlorobenzoic acid
CID 20506104

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate (CID 19291953) is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate is N/C(=N\OC(=O)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl)c1ccc(F)cc1.
What is the InChIKey of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is MVTLVCMVLILNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2FN3O4S/c20-15-11-16(21)17(30(27,28)25-8-2-1-3-9-25)10-14(15)19(26)29-24-18(23)12-4-6-13(22)7-5-12/h4-7,10-11H,1-3,8-9H2,(H2,23,24).
What are the key properties of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate?
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 474.34 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2,4-dichloro-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 19291953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).