4-[4-[4-(difluoromethylsulfanyl)phenoxy]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide

C19H20F2N2O5S2 — CID 20735361

IUPAC4-[4-[4-(difluoromethylsulfanyl)phenoxy]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(SC(F)F)cc3)cc2)CCNCC1
InChIInChI=1S/C19H20F2N2O5S2/c20-18(21)29-15-5-1-13(2-6-15)28-14-3-7-16(8-4-14)30(26,27)19(17(24)23-25)9-11-22-12-10-19/h1-8,18,22,25H,9-12H2,(H,23,24)
InChIKeyFFMQOQVCMAXIQZ-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.19
Rot. Bonds7

About 4-[4-[4-(difluoromethylsulfanyl)phenoxy]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide

4-[4-[4-(difluoromethylsulfanyl)phenoxy]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide (PubChem CID 20735361) has the molecular formula C19H20F2N2O5S2 and a molecular weight of 458.51 g/mol. Its IUPAC name is 4-[4-[4-(difluoromethylsulfanyl)phenoxy]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide.

Molecular Properties

Compound Name4-[4-[4-(difluoromethylsulfanyl)phenoxy]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide
PubChem CID20735361
Molecular FormulaC19H20F2N2O5S2
Molecular Weight458.51 g/mol
Exact Mass458.08
IUPAC Name4-[4-[4-(difluoromethylsulfanyl)phenoxy]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(SC(F)F)cc3)cc2)CCNCC1
InChIInChI=1S/C19H20F2N2O5S2/c20-18(21)29-15-5-1-13(2-6-15)28-14-3-7-16(8-4-14)30(26,27)19(17(24)23-25)9-11-22-12-10-19/h1-8,18,22,25H,9-12H2,(H,23,24)
InChIKeyFFMQOQVCMAXIQZ-UHFFFAOYSA-N
XLogP3.19
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-hydroxy-1-(2-methoxyethyl)-4-((4-(4-(trifluoromethoxy)phenoxy)phenyl)sulfonyl)piperidine-4-carboxamide
CID 9892815
N-Hydroxy-4-{[(4-phenoxyphenyl)sulfonyl]methyl}-1-(2-phenylethyl)piperidine-4-carboxamide Hydrochloride
CID 11548265
N-Hydroxy-4-{[(4-phenoxyphenyl)sulfonyl]methyl}-1-prop-2-ynylpiperidine-4-carboxamide Hydrochloride
CID 11641262
beta-Sulfone piperidine hydroxamate, 2a
CID 44143475
beta-Sulfone piperidine hydroxamate, 2b
CID 9801569
alpha-Sulfone piperidine hydroxamate, 1a
CID 10134897
alpha-Sulfone piperidine hydroxamate, 1b
CID 15503645
1-tert-Butyl 4-[(Hydroxyamino)carbonyl]-4-[(4-phenoxyphenyl)sulfonyl]piperidine-1-carboxylate
CID 9912853
1-(Cyclopropylmethyl)-N-hydroxy-4-[(4-phenoxyphenyl)sulfonyl]piperidine-4-carboxamide Hydrochloride
CID 11496422
alpha-Sulfone 27d
CID 11532912
alpha-Sulfone 27g
CID 11561492
tert-Butyl 4-[(Hydroxyamino)carbonyl]-4-{[(4-phenoxyphenyl)sulfonyl]methyl}piperidine-1-carboxylate
CID 11562747

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(difluoromethylsulfanyl)phenoxy]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide?
The IUPAC name of 4-[4-[4-(difluoromethylsulfanyl)phenoxy]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide (CID 20735361) is 4-[4-[4-(difluoromethylsulfanyl)phenoxy]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide.
What is the SMILES notation for 4-[4-[4-(difluoromethylsulfanyl)phenoxy]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide?
The canonical SMILES for 4-[4-[4-(difluoromethylsulfanyl)phenoxy]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide is O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(SC(F)F)cc3)cc2)CCNCC1.
What is the InChIKey of 4-[4-[4-(difluoromethylsulfanyl)phenoxy]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide?
The InChIKey is FFMQOQVCMAXIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O5S2/c20-18(21)29-15-5-1-13(2-6-15)28-14-3-7-16(8-4-14)30(26,27)19(17(24)23-25)9-11-22-12-10-19/h1-8,18,22,25H,9-12H2,(H,23,24).
What are the key properties of 4-[4-[4-(difluoromethylsulfanyl)phenoxy]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide?
4-[4-[4-(difluoromethylsulfanyl)phenoxy]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide has a molecular weight of 458.51 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(difluoromethylsulfanyl)phenoxy]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 20735361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).