(2R,4S)-4-(butylaminomethyl)-1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N,4-dihydroxypiperidine-2-carboxamide

C24H32FN3O6S — CID 57027278

IUPAC(2R,4S)-4-(butylaminomethyl)-1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N,4-dihydroxypiperidine-2-carboxamide
SMILESCCCCNC[C@]1(O)CCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C24H32FN3O6S/c1-2-3-13-26-17-24(30)12-14-28(22(15-24)23(29)27-31)35(32,33)21-10-8-20(9-11-21)34-16-18-4-6-19(25)7-5-18/h4-11,22,26,30-31H,2-3,12-17H2,1H3,(H,27,29)/t22-,24+/m1/s1
InChIKeyQVFACMPFQMXBHR-VWNXMTODSA-N
MW509.60 g/mol
LogP2.18
Rot. Bonds11

About (2R,4S)-4-(butylaminomethyl)-1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N,4-dihydroxypiperidine-2-carboxamide

(2R,4S)-4-(butylaminomethyl)-1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N,4-dihydroxypiperidine-2-carboxamide (PubChem CID 57027278) has the molecular formula C24H32FN3O6S and a molecular weight of 509.60 g/mol. Its IUPAC name is (2R,4S)-4-(butylaminomethyl)-1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N,4-dihydroxypiperidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-4-(butylaminomethyl)-1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N,4-dihydroxypiperidine-2-carboxamide
PubChem CID57027278
Molecular FormulaC24H32FN3O6S
Molecular Weight509.60 g/mol
Exact Mass509.20
IUPAC Name(2R,4S)-4-(butylaminomethyl)-1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N,4-dihydroxypiperidine-2-carboxamide
SMILESCCCCNC[C@]1(O)CCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C24H32FN3O6S/c1-2-3-13-26-17-24(30)12-14-28(22(15-24)23(29)27-31)35(32,33)21-10-8-20(9-11-21)34-16-18-4-6-19(25)7-5-18/h4-11,22,26,30-31H,2-3,12-17H2,1H3,(H,27,29)/t22-,24+/m1/s1
InChIKeyQVFACMPFQMXBHR-VWNXMTODSA-N
XLogP2.18
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

amino (2R,4S)-4-(butylaminomethyl)-4-hydroxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylate
CID 70006432
N-[2-(4-butoxyphenoxy)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 5295983
4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methyl-1-oxo-1,4-thiazinane-3-carboxamide
CID 57157250
4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2,6,6-trimethylmorpholine-3-carboxamide
CID 85065581
[(2R,4R)-1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-4-hydroxypiperidin-2-yl] N-hydroxycarbamate
CID 87888440
(3S)-4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylidenethiomorpholine-3-carboxamide
CID 163690108
2-(4-butoxyphenyl)sulfonyl-N-hydroxy-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxamide
CID 73065415
N,5-dihydroxy-1-[4-[(4-methoxyphenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxamide
CID 20712390
4-acetyl-1-[4-(4-fluorophenoxy)phenyl]sulfonyl-N-hydroxypiperazine-2-carboxamide
CID 22592870
1-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,5-dihydroxypiperidine-2-carboxamide
CID 20712345
(2R,3S)-1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxy-3-methylpiperidine-2-carboxamide
CID 10182521
(3R)-1-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxy-3-methylpiperidine-2-carboxamide
CID 11655819

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(butylaminomethyl)-1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N,4-dihydroxypiperidine-2-carboxamide?
The IUPAC name of (2R,4S)-4-(butylaminomethyl)-1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N,4-dihydroxypiperidine-2-carboxamide (CID 57027278) is (2R,4S)-4-(butylaminomethyl)-1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N,4-dihydroxypiperidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-4-(butylaminomethyl)-1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N,4-dihydroxypiperidine-2-carboxamide?
The canonical SMILES for (2R,4S)-4-(butylaminomethyl)-1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N,4-dihydroxypiperidine-2-carboxamide is CCCCNC[C@]1(O)CCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)[C@@H](C(=O)NO)C1.
What is the InChIKey of (2R,4S)-4-(butylaminomethyl)-1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N,4-dihydroxypiperidine-2-carboxamide?
The InChIKey is QVFACMPFQMXBHR-VWNXMTODSA-N. The full InChI is InChI=1S/C24H32FN3O6S/c1-2-3-13-26-17-24(30)12-14-28(22(15-24)23(29)27-31)35(32,33)21-10-8-20(9-11-21)34-16-18-4-6-19(25)7-5-18/h4-11,22,26,30-31H,2-3,12-17H2,1H3,(H,27,29)/t22-,24+/m1/s1.
What are the key properties of (2R,4S)-4-(butylaminomethyl)-1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N,4-dihydroxypiperidine-2-carboxamide?
(2R,4S)-4-(butylaminomethyl)-1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N,4-dihydroxypiperidine-2-carboxamide has a molecular weight of 509.60 g/mol, XLogP of 2.18, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-(butylaminomethyl)-1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N,4-dihydroxypiperidine-2-carboxamide is sourced from PubChem (CID 57027278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).