1-tert-butyl-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea

C18H28FN3O3S — CID 7280389

IUPAC1-tert-butyl-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea
SMILESCC(C)(C)NC(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H28FN3O3S/c1-18(2,3)21-17(23)20-12-11-15-6-4-5-13-22(15)26(24,25)16-9-7-14(19)8-10-16/h7-10,15H,4-6,11-13H2,1-3H3,(H2,20,21,23)/t15-/m0/s1
InChIKeyKJPNAORGUSYURE-HNNXBMFYSA-N
MW385.51 g/mol
LogP2.86
Rot. Bonds5

About 1-tert-butyl-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea

1-tert-butyl-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea (PubChem CID 7280389) has the molecular formula C18H28FN3O3S and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea
PubChem CID7280389
Molecular FormulaC18H28FN3O3S
Molecular Weight385.51 g/mol
Exact Mass385.18
IUPAC Name1-tert-butyl-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea
SMILESCC(C)(C)NC(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H28FN3O3S/c1-18(2,3)21-17(23)20-12-11-15-6-4-5-13-22(15)26(24,25)16-9-7-14(19)8-10-16/h7-10,15H,4-6,11-13H2,1-3H3,(H2,20,21,23)/t15-/m0/s1
InChIKeyKJPNAORGUSYURE-HNNXBMFYSA-N
XLogP2.86
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(2-hydroxyethyl)oxamide
CID 16822634
N'-(4-fluorophenyl)-N-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41194512
N-butyl-N'-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 7280365
1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-3-(3-methylphenyl)urea
CID 18574346
1-(3-chlorophenyl)-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea
CID 41194481
N'-(4-fluorophenyl)-N-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 18574389
N'-[2-(cyclohexen-1-yl)ethyl]-N-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41194488
N'-[(2-fluorophenyl)methyl]-N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41194687
N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(pyridin-4-ylmethyl)oxamide
CID 41184438
N'-(2,6-dimethylphenyl)-N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41194610
N-[2-[1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-[2-(4-fluorophenyl)ethyl]oxamide
CID 18574278
N-[2-[(2R)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(4-fluorophenyl)oxamide
CID 41194131

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea?
The IUPAC name of 1-tert-butyl-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea (CID 7280389) is 1-tert-butyl-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea?
The canonical SMILES for 1-tert-butyl-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea is CC(C)(C)NC(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-tert-butyl-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea?
The InChIKey is KJPNAORGUSYURE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28FN3O3S/c1-18(2,3)21-17(23)20-12-11-15-6-4-5-13-22(15)26(24,25)16-9-7-14(19)8-10-16/h7-10,15H,4-6,11-13H2,1-3H3,(H2,20,21,23)/t15-/m0/s1.
What are the key properties of 1-tert-butyl-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea?
1-tert-butyl-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea has a molecular weight of 385.51 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea is sourced from PubChem (CID 7280389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).