4-[[4-(4-chloro-2-fluorophenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide

C19H20ClFN2O4S — CID 86275591

IUPAC4-[[4-(4-chloro-2-fluorophenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide
SMILESO=C(NO)C1(NCc2ccc(-c3ccc(Cl)cc3F)cc2)CCS(=O)(=O)CC1
InChIInChI=1S/C19H20ClFN2O4S/c20-15-5-6-16(17(21)11-15)14-3-1-13(2-4-14)12-22-19(18(24)23-25)7-9-28(26,27)10-8-19/h1-6,11,22,25H,7-10,12H2,(H,23,24)
InChIKeyKIWFCHQGOWCLKA-UHFFFAOYSA-N
MW426.90 g/mol
LogP2.69
Rot. Bonds5

About 4-[[4-(4-chloro-2-fluorophenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide

4-[[4-(4-chloro-2-fluorophenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide (PubChem CID 86275591) has the molecular formula C19H20ClFN2O4S and a molecular weight of 426.90 g/mol. Its IUPAC name is 4-[[4-(4-chloro-2-fluorophenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide.

Molecular Properties

Compound Name4-[[4-(4-chloro-2-fluorophenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide
PubChem CID86275591
Molecular FormulaC19H20ClFN2O4S
Molecular Weight426.90 g/mol
Exact Mass426.08
IUPAC Name4-[[4-(4-chloro-2-fluorophenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide
SMILESO=C(NO)C1(NCc2ccc(-c3ccc(Cl)cc3F)cc2)CCS(=O)(=O)CC1
InChIInChI=1S/C19H20ClFN2O4S/c20-15-5-6-16(17(21)11-15)14-3-1-13(2-4-14)12-22-19(18(24)23-25)7-9-28(26,27)10-8-19/h1-6,11,22,25H,7-10,12H2,(H,23,24)
InChIKeyKIWFCHQGOWCLKA-UHFFFAOYSA-N
XLogP2.69
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chloro-2-fluorophenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide?
The IUPAC name of 4-[[4-(4-chloro-2-fluorophenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide (CID 86275591) is 4-[[4-(4-chloro-2-fluorophenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide.
What is the SMILES notation for 4-[[4-(4-chloro-2-fluorophenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide?
The canonical SMILES for 4-[[4-(4-chloro-2-fluorophenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide is O=C(NO)C1(NCc2ccc(-c3ccc(Cl)cc3F)cc2)CCS(=O)(=O)CC1.
What is the InChIKey of 4-[[4-(4-chloro-2-fluorophenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide?
The InChIKey is KIWFCHQGOWCLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O4S/c20-15-5-6-16(17(21)11-15)14-3-1-13(2-4-14)12-22-19(18(24)23-25)7-9-28(26,27)10-8-19/h1-6,11,22,25H,7-10,12H2,(H,23,24).
What are the key properties of 4-[[4-(4-chloro-2-fluorophenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide?
4-[[4-(4-chloro-2-fluorophenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide has a molecular weight of 426.90 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chloro-2-fluorophenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 86275591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).