1-tert-butyl-3-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea

C19H30FN3O3S — CID 18574543

IUPAC1-tert-butyl-3-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea
SMILESCc1cc(S(=O)(=O)N2CCCCC2CCNC(=O)NC(C)(C)C)ccc1F
InChIInChI=1S/C19H30FN3O3S/c1-14-13-16(8-9-17(14)20)27(25,26)23-12-6-5-7-15(23)10-11-21-18(24)22-19(2,3)4/h8-9,13,15H,5-7,10-12H2,1-4H3,(H2,21,22,24)
InChIKeyXODUHZASQNCIOJ-UHFFFAOYSA-N
MW399.53 g/mol
LogP3.17
Rot. Bonds5

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

1-tert-butyl-3-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea (PubChem CID 18574543) has the molecular formula C19H30FN3O3S and a molecular weight of 399.53 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea
PubChem CID18574543
Molecular FormulaC19H30FN3O3S
Molecular Weight399.53 g/mol
Exact Mass399.20
IUPAC Name1-tert-butyl-3-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea
SMILESCc1cc(S(=O)(=O)N2CCCCC2CCNC(=O)NC(C)(C)C)ccc1F
InChIInChI=1S/C19H30FN3O3S/c1-14-13-16(8-9-17(14)20)27(25,26)23-12-6-5-7-15(23)10-11-21-18(24)22-19(2,3)4/h8-9,13,15H,5-7,10-12H2,1-4H3,(H2,21,22,24)
InChIKeyXODUHZASQNCIOJ-UHFFFAOYSA-N
XLogP3.17
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Sch 11973
CID 193147
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CID 646229
2,2-Dimethyl-N-[1-(4-trifluoromethyl-benzenesulfonyl)-piperidin-4-yl]-propionamide
CID 3218828
9-(benzenesulfonyl)-N-propan-2-yl-2,9-diazaspiro[5.5]undecane-2-carboxamide
CID 3233947
7-(benzenesulfonyl)-N-propan-2-yl-2,7-diazaspiro[3.5]nonane-2-carboxamide
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Urea, 1-propyl-3-(m-tolylsulfonyl)-
CID 211386

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea?
The IUPAC name of 1-tert-butyl-3-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea (CID 18574543) is 1-tert-butyl-3-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea?
The canonical SMILES for 1-tert-butyl-3-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea is Cc1cc(S(=O)(=O)N2CCCCC2CCNC(=O)NC(C)(C)C)ccc1F.
What is the InChIKey of 1-tert-butyl-3-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea?
The InChIKey is XODUHZASQNCIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3O3S/c1-14-13-16(8-9-17(14)20)27(25,26)23-12-6-5-7-15(23)10-11-21-18(24)22-19(2,3)4/h8-9,13,15H,5-7,10-12H2,1-4H3,(H2,21,22,24).
What are the key properties of 1-tert-butyl-3-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea?
1-tert-butyl-3-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea has a molecular weight of 399.53 g/mol, XLogP of 3.17, 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-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea is sourced from PubChem (CID 18574543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).