[(2S)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl] N-[(2S)-1-oxo-3-(4-propan-2-yloxyphenyl)-1-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propan-2-yl]carbamate

C33H47FN4O6S — CID 66751098

IUPAC[(2S)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl] N-[(2S)-1-oxo-3-(4-propan-2-yloxyphenyl)-1-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propan-2-yl]carbamate
SMILESCC(C)Oc1ccc(C[C@H](NC(=O)O[C@H]2CCCCN2S(=O)(=O)c2cccc(F)c2)C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1
InChIInChI=1S/C33H47FN4O6S/c1-22(2)43-26-15-13-23(14-16-26)18-28(30(39)35-25-20-32(3,4)37-33(5,6)21-25)36-31(40)44-29-12-7-8-17-38(29)45(41,42)27-11-9-10-24(34)19-27/h9-11,13-16,19,22,25,28-29,37H,7-8,12,17-18,20-21H2,1-6H3,(H,35,39)(H,36,40)/t28-,29-/m0/s1
InChIKeyLVJWLYTZKFJKMC-VMPREFPWSA-N
MW646.83 g/mol
LogP4.88
Rot. Bonds10

About [(2S)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl] N-[(2S)-1-oxo-3-(4-propan-2-yloxyphenyl)-1-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propan-2-yl]carbamate

[(2S)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl] N-[(2S)-1-oxo-3-(4-propan-2-yloxyphenyl)-1-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propan-2-yl]carbamate (PubChem CID 66751098) has the molecular formula C33H47FN4O6S and a molecular weight of 646.83 g/mol. Its IUPAC name is [(2S)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl] N-[(2S)-1-oxo-3-(4-propan-2-yloxyphenyl)-1-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propan-2-yl]carbamate.

Molecular Properties

Compound Name[(2S)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl] N-[(2S)-1-oxo-3-(4-propan-2-yloxyphenyl)-1-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propan-2-yl]carbamate
PubChem CID66751098
Molecular FormulaC33H47FN4O6S
Molecular Weight646.83 g/mol
Exact Mass646.32
IUPAC Name[(2S)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl] N-[(2S)-1-oxo-3-(4-propan-2-yloxyphenyl)-1-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propan-2-yl]carbamate
SMILESCC(C)Oc1ccc(C[C@H](NC(=O)O[C@H]2CCCCN2S(=O)(=O)c2cccc(F)c2)C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1
InChIInChI=1S/C33H47FN4O6S/c1-22(2)43-26-15-13-23(14-16-26)18-28(30(39)35-25-20-32(3,4)37-33(5,6)21-25)36-31(40)44-29-12-7-8-17-38(29)45(41,42)27-11-9-10-24(34)19-27/h9-11,13-16,19,22,25,28-29,37H,7-8,12,17-18,20-21H2,1-6H3,(H,35,39)(H,36,40)/t28-,29-/m0/s1
InChIKeyLVJWLYTZKFJKMC-VMPREFPWSA-N
XLogP4.88
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.83
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl] N-[(2S)-1-oxo-3-(4-propan-2-yloxyphenyl)-1-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propan-2-yl]carbamate with MolForge

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Related Compounds

2-[[1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 66750767
[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl] N-[(2S)-3-(4-acetylphenyl)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]carbamate
CID 66750852
[(2S)-1-(benzenesulfonyl)piperidin-2-yl] N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]carbamate
CID 66750777
(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(3-fluoro-4-phenylphenyl)acetyl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
CID 70668124
3-(4-fluorophenyl)-2-[[(2S)-1-(3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 20793946
methyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409871
4-(2-methylpiperidin-1-yl)sulfonyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide
CID 46431882
2,2,6,6-tetramethyl-N-[(3-propan-2-yloxyphenyl)methyl]piperidin-4-amine
CID 119114791
N-[(3-piperidin-1-ylsulfonylphenyl)methyl]-4-propan-2-yloxybenzamide
CID 66872598
dicesium;benzyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-1-chloropiperidine-2-carboxylate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate;benzyl (2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate;bis(dichloromethane);N,N-diethylethanamine;ethanol;3-fluorobenzenesulfonyl chloride;(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylic acid;hydride;2-iodopropane;methane;oxido formate
CID 161252591
(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 10301396
1-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546295

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl] N-[(2S)-1-oxo-3-(4-propan-2-yloxyphenyl)-1-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propan-2-yl]carbamate?
The IUPAC name of [(2S)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl] N-[(2S)-1-oxo-3-(4-propan-2-yloxyphenyl)-1-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propan-2-yl]carbamate (CID 66751098) is [(2S)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl] N-[(2S)-1-oxo-3-(4-propan-2-yloxyphenyl)-1-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propan-2-yl]carbamate.
What is the SMILES notation for [(2S)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl] N-[(2S)-1-oxo-3-(4-propan-2-yloxyphenyl)-1-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propan-2-yl]carbamate?
The canonical SMILES for [(2S)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl] N-[(2S)-1-oxo-3-(4-propan-2-yloxyphenyl)-1-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propan-2-yl]carbamate is CC(C)Oc1ccc(C[C@H](NC(=O)O[C@H]2CCCCN2S(=O)(=O)c2cccc(F)c2)C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1.
What is the InChIKey of [(2S)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl] N-[(2S)-1-oxo-3-(4-propan-2-yloxyphenyl)-1-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propan-2-yl]carbamate?
The InChIKey is LVJWLYTZKFJKMC-VMPREFPWSA-N. The full InChI is InChI=1S/C33H47FN4O6S/c1-22(2)43-26-15-13-23(14-16-26)18-28(30(39)35-25-20-32(3,4)37-33(5,6)21-25)36-31(40)44-29-12-7-8-17-38(29)45(41,42)27-11-9-10-24(34)19-27/h9-11,13-16,19,22,25,28-29,37H,7-8,12,17-18,20-21H2,1-6H3,(H,35,39)(H,36,40)/t28-,29-/m0/s1.
What are the key properties of [(2S)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl] N-[(2S)-1-oxo-3-(4-propan-2-yloxyphenyl)-1-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propan-2-yl]carbamate?
[(2S)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl] N-[(2S)-1-oxo-3-(4-propan-2-yloxyphenyl)-1-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propan-2-yl]carbamate has a molecular weight of 646.83 g/mol, XLogP of 4.88, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl] N-[(2S)-1-oxo-3-(4-propan-2-yloxyphenyl)-1-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propan-2-yl]carbamate is sourced from PubChem (CID 66751098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).