1-(3-fluorophenyl)-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]urea

C14H20FN3O3S — CID 95154909

IUPAC1-(3-fluorophenyl)-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]urea
SMILESCS(=O)(=O)N1CCC[C@@H](CNC(=O)Nc2cccc(F)c2)C1
InChIInChI=1S/C14H20FN3O3S/c1-22(20,21)18-7-3-4-11(10-18)9-16-14(19)17-13-6-2-5-12(15)8-13/h2,5-6,8,11H,3-4,7,9-10H2,1H3,(H2,16,17,19)/t11-/m0/s1
InChIKeyYQSCUWATQDQWSQ-NSHDSACASA-N
MW329.40 g/mol
LogP1.62
Rot. Bonds4

About 1-(3-fluorophenyl)-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]urea

1-(3-fluorophenyl)-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]urea (PubChem CID 95154909) has the molecular formula C14H20FN3O3S and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]urea
PubChem CID95154909
Molecular FormulaC14H20FN3O3S
Molecular Weight329.40 g/mol
Exact Mass329.12
IUPAC Name1-(3-fluorophenyl)-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]urea
SMILESCS(=O)(=O)N1CCC[C@@H](CNC(=O)Nc2cccc(F)c2)C1
InChIInChI=1S/C14H20FN3O3S/c1-22(20,21)18-7-3-4-11(10-18)9-16-14(19)17-13-6-2-5-12(15)8-13/h2,5-6,8,11H,3-4,7,9-10H2,1H3,(H2,16,17,19)/t11-/m0/s1
InChIKeyYQSCUWATQDQWSQ-NSHDSACASA-N
XLogP1.62
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(3-fluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 7258343
(2R)-2-[(3R)-3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidin-1-yl]propanamide
CID 95144992
1-(3-fluorophenyl)-3-[[1-[2-(methylamino)acetyl]piperidin-3-yl]methyl]urea;hydrochloride
CID 119761796
1-(3-fluorophenyl)-3-[[3-[[(3-fluorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43835568
1-(3-fluorophenyl)-3-[[1-[2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea
CID 51134754
1-(3-fluorophenyl)-3-[[(3R)-1-[(2R)-2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea
CID 52522857
1-[[1-(2-amino-2-methylpropyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
CID 120848105
1-[[(3S)-1-[(3R)-1-(cyclopropanecarbonyl)piperidine-3-carbonyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 52871823
1-[[1-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 56509303
1-[[1-(3-aminobutanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
CID 119761814
N-[3-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidine-1-carbonyl]phenyl]propanamide
CID 56504192
1-(3-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 79610680

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]urea (CID 95154909) is 1-(3-fluorophenyl)-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]urea is CS(=O)(=O)N1CCC[C@@H](CNC(=O)Nc2cccc(F)c2)C1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]urea?
The InChIKey is YQSCUWATQDQWSQ-NSHDSACASA-N. The full InChI is InChI=1S/C14H20FN3O3S/c1-22(20,21)18-7-3-4-11(10-18)9-16-14(19)17-13-6-2-5-12(15)8-13/h2,5-6,8,11H,3-4,7,9-10H2,1H3,(H2,16,17,19)/t11-/m0/s1.
What are the key properties of 1-(3-fluorophenyl)-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]urea?
1-(3-fluorophenyl)-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]urea has a molecular weight of 329.40 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]urea is sourced from PubChem (CID 95154909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).