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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Related Compounds

4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dimethylidenethiane-4-carboxamide
CID 123590306
4-[[5-(2-fluoro-4-methylphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide
CID 86272497
4-[[5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide
CID 86272498
N-hydroxy-1,1-dimethylidene-4-[[4-[4-(triazol-2-yl)phenyl]phenyl]methylamino]thiane-4-carboxamide
CID 123602852
4-(4-chloro-2-fluorophenyl)phenol
CID 83128689
1-[(4-chlorophenyl)methylamino]cyclobutane-1-carboxylic acid
CID 81168085
N-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 81145602
N-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-[2-[(2-hydroxyacetyl)amino]ethoxy]thiophene-2-carbonyl]-4-[(4-fluorophenyl)methylamino]piperidine-4-carboxamide
CID 66697809
1-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylic acid
CID 114990344
N-(4-chloro-2-fluorophenyl)-2-(2,4,8,8-tetraoxo-8λ6-thia-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 91892515
4-chloro-2-fluoro-1-phenylbenzene
CID 18364130
(Z)-2-[4-(4-chloro-2-fluorophenyl)phenyl]-2-hydrazinylethenamine;cyclopentane;propanamide
CID 144782264

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).