1-butan-2-yl-3-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]urea

C18H28FN3O3S — CID 50822745

IUPAC1-butan-2-yl-3-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]urea
SMILESCCC(C)NC(=O)NCCC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H28FN3O3S/c1-3-14(2)21-18(23)20-11-8-15-9-12-22(13-10-15)26(24,25)17-6-4-16(19)5-7-17/h4-7,14-15H,3,8-13H2,1-2H3,(H2,20,21,23)
InChIKeyDPSNLEILCVLTPP-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.71
Rot. Bonds7

About 1-butan-2-yl-3-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]urea

1-butan-2-yl-3-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]urea (PubChem CID 50822745) has the molecular formula C18H28FN3O3S and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-butan-2-yl-3-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]urea.

Molecular Properties

Compound Name1-butan-2-yl-3-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]urea
PubChem CID50822745
Molecular FormulaC18H28FN3O3S
Molecular Weight385.51 g/mol
Exact Mass385.18
IUPAC Name1-butan-2-yl-3-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]urea
SMILESCCC(C)NC(=O)NCCC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H28FN3O3S/c1-3-14(2)21-18(23)20-11-8-15-9-12-22(13-10-15)26(24,25)17-6-4-16(19)5-7-17/h4-7,14-15H,3,8-13H2,1-2H3,(H2,20,21,23)
InChIKeyDPSNLEILCVLTPP-UHFFFAOYSA-N
XLogP2.71
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Glycyclamide
CID 12628
(2S)-N-cyclohexyl-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 2129437
1-(4-Fluorobenzenesulfonyl)-N-(3-methylbutyl)piperidine-2-carboxamide
CID 6619133
1-[(Z)-11-(benzenesulfonamido)undec-5-enyl]-3-pentylurea
CID 66556615
N-[1-(2-Fluoro-benzenesulfonyl)-piperidin-4-yl]-2,2-dimethyl-propionamide
CID 652036
N-cycloheptyl-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 2059107
1-Benzenesulfonyl-piperidine-4-carboxylic acid (1-methyl-butyl)-amide
CID 3156759
9-(benzenesulfonyl)-N-propan-2-yl-2,9-diazaspiro[5.5]undecane-2-carboxamide
CID 3233947
N-cycloheptyl-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 26516405
N-(3-(cyclopropylamino)-3-oxopropyl)-1-((4-fluorophenyl)sulfonyl)piperidine-4-carboxamide
CID 8073313
1-(benzenesulfonyl)-N-cyclopentylpiperidine-4-carboxamide
CID 802615
7-(benzenesulfonyl)-N-propan-2-yl-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 3233877

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]urea?
The IUPAC name of 1-butan-2-yl-3-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]urea (CID 50822745) is 1-butan-2-yl-3-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]urea.
What is the SMILES notation for 1-butan-2-yl-3-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]urea?
The canonical SMILES for 1-butan-2-yl-3-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]urea is CCC(C)NC(=O)NCCC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-butan-2-yl-3-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]urea?
The InChIKey is DPSNLEILCVLTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O3S/c1-3-14(2)21-18(23)20-11-8-15-9-12-22(13-10-15)26(24,25)17-6-4-16(19)5-7-17/h4-7,14-15H,3,8-13H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-butan-2-yl-3-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]urea?
1-butan-2-yl-3-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]urea has a molecular weight of 385.51 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]ethyl]urea is sourced from PubChem (CID 50822745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).