4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide

C20H23FN2O5S — CID 86275819

IUPAC4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide
SMILESCOc1ccc(-c2ccc(CNC3(C(=O)NO)CCS(=O)(=O)CC3)cc2)c(F)c1
InChIInChI=1S/C20H23FN2O5S/c1-28-16-6-7-17(18(21)12-16)15-4-2-14(3-5-15)13-22-20(19(24)23-25)8-10-29(26,27)11-9-20/h2-7,12,22,25H,8-11,13H2,1H3,(H,23,24)
InChIKeyNWTFANXEEJYXAX-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.04
Rot. Bonds6

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

4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide (PubChem CID 86275819) has the molecular formula C20H23FN2O5S and a molecular weight of 422.48 g/mol. Its IUPAC name is 4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide.

Molecular Properties

Compound Name4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide
PubChem CID86275819
Molecular FormulaC20H23FN2O5S
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC Name4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide
SMILESCOc1ccc(-c2ccc(CNC3(C(=O)NO)CCS(=O)(=O)CC3)cc2)c(F)c1
InChIInChI=1S/C20H23FN2O5S/c1-28-16-6-7-17(18(21)12-16)15-4-2-14(3-5-15)13-22-20(19(24)23-25)8-10-29(26,27)11-9-20/h2-7,12,22,25H,8-11,13H2,1H3,(H,23,24)
InChIKeyNWTFANXEEJYXAX-UHFFFAOYSA-N
XLogP2.04
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(3R)-N-hydroxy-2-{[4-(4-methoxyphenyl)phenyl]methyl}-1,1-dioxo-1$l^{6},2-thiazinane-3-carboxamide
CID 11429232
N-hydroxy-2-{[4-(4-methoxyphenyl)phenyl]methyl}-1,1-dioxo-1$l^{6},2-thiazolidine-3-carboxamide
CID 10156375
4-[[3-fluoro-4-(4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide
CID 117602576
4-[(2R)-3-(benzylamino)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]sulfanyl-N-hydroxybutanamide
CID 11225255
N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]methyl]-1,1-dioxothiazinane-3-carboxamide
CID 22341235
(2R)-N-(4-cyano-1,1-dioxothian-4-yl)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 57720718
N-hydroxy-N-methylsulfonyl-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]butanamide
CID 88029588
4-[[3-chloro-4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxythiane-4-carboxamide
CID 117602209
4-[[3-chloro-4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide
CID 117625852
4-[[4-(2-fluoro-4-methoxyphenyl)-3-methylphenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide
CID 117625854
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(1R,2S)-2-(4-methoxyphenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-fluorobenzamide
CID 122525422
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[2-(4-methoxyphenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-fluorobenzamide
CID 123269003

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide?
The IUPAC name of 4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide (CID 86275819) is 4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide.
What is the SMILES notation for 4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide?
The canonical SMILES for 4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide is COc1ccc(-c2ccc(CNC3(C(=O)NO)CCS(=O)(=O)CC3)cc2)c(F)c1.
What is the InChIKey of 4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide?
The InChIKey is NWTFANXEEJYXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O5S/c1-28-16-6-7-17(18(21)12-16)15-4-2-14(3-5-15)13-22-20(19(24)23-25)8-10-29(26,27)11-9-20/h2-7,12,22,25H,8-11,13H2,1H3,(H,23,24).
What are the key properties of 4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide?
4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide has a molecular weight of 422.48 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-fluoro-4-methoxyphenyl)phenyl]methylamino]-N-hydroxy-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 86275819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).