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

C20H23ClFN3O3S — CID 41194481

IUPAC1-(3-chlorophenyl)-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea
SMILESO=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C20H23ClFN3O3S/c21-15-4-3-5-17(14-15)24-20(26)23-12-11-18-6-1-2-13-25(18)29(27,28)19-9-7-16(22)8-10-19/h3-5,7-10,14,18H,1-2,6,11-13H2,(H2,23,24,26)/t18-/m0/s1
InChIKeyABPHQNROTIUGJA-SFHVURJKSA-N
MW439.94 g/mol
LogP4.23
Rot. Bonds6

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

1-(3-chlorophenyl)-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea (PubChem CID 41194481) has the molecular formula C20H23ClFN3O3S and a molecular weight of 439.94 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea
PubChem CID41194481
Molecular FormulaC20H23ClFN3O3S
Molecular Weight439.94 g/mol
Exact Mass439.11
IUPAC Name1-(3-chlorophenyl)-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea
SMILESO=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C20H23ClFN3O3S/c21-15-4-3-5-17(14-15)24-20(26)23-12-11-18-6-1-2-13-25(18)29(27,28)19-9-7-16(22)8-10-19/h3-5,7-10,14,18H,1-2,6,11-13H2,(H2,23,24,26)/t18-/m0/s1
InChIKeyABPHQNROTIUGJA-SFHVURJKSA-N
XLogP4.23
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-3-(3-methylphenyl)urea
CID 18574346
1-(3-chlorophenyl)-3-[2-[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]urea
CID 41195346
1-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-3-phenylurea
CID 7280148
1-(3-chlorophenyl)-3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea
CID 7286181
1-(4-chlorophenyl)-3-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea
CID 41194713
1-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-3-phenylurea
CID 7280428
1-tert-butyl-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea
CID 7280389
N'-(4-fluorophenyl)-N-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41194512
1-[2-[(2R)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-3-(3-methylphenyl)urea
CID 41197033
N'-[(2-chlorophenyl)methyl]-N-[2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41194624
N'-(2,6-dimethylphenyl)-N-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41194610
N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(2-hydroxyethyl)oxamide
CID 16822634

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea (CID 41194481) is 1-(3-chlorophenyl)-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea is O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea?
The InChIKey is ABPHQNROTIUGJA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23ClFN3O3S/c21-15-4-3-5-17(14-15)24-20(26)23-12-11-18-6-1-2-13-25(18)29(27,28)19-9-7-16(22)8-10-19/h3-5,7-10,14,18H,1-2,6,11-13H2,(H2,23,24,26)/t18-/m0/s1.
What are the key properties of 1-(3-chlorophenyl)-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea?
1-(3-chlorophenyl)-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea has a molecular weight of 439.94 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]urea is sourced from PubChem (CID 41194481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).