1-(3-chloro-4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)urea

C13H17ClFN3O3S — CID 110706232

IUPAC1-(3-chloro-4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCS(=O)(=O)N1CCC(NC(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C13H17ClFN3O3S/c1-22(20,21)18-6-4-9(5-7-18)16-13(19)17-10-2-3-12(15)11(14)8-10/h2-3,8-9H,4-7H2,1H3,(H2,16,17,19)
InChIKeySGIWBCDWPSPITQ-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.02
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)urea

1-(3-chloro-4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)urea (PubChem CID 110706232) has the molecular formula C13H17ClFN3O3S and a molecular weight of 349.82 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)urea
PubChem CID110706232
Molecular FormulaC13H17ClFN3O3S
Molecular Weight349.82 g/mol
Exact Mass349.07
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCS(=O)(=O)N1CCC(NC(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C13H17ClFN3O3S/c1-22(20,21)18-6-4-9(5-7-18)16-13(19)17-10-2-3-12(15)11(14)8-10/h2-3,8-9H,4-7H2,1H3,(H2,16,17,19)
InChIKeySGIWBCDWPSPITQ-UHFFFAOYSA-N
XLogP2.02
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 24664745
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 72865261
2,5-dichloro-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 108561587
4-[(4-fluorosulfonyloxyphenyl)carbamoylamino]-1-methylsulfonylpiperidine
CID 118566531
1-(3-chloro-4-methylphenyl)-3-cyclopropylurea
CID 6469220
1-(3-chloro-4-fluorophenyl)-3-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)urea
CID 108876969
1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-3-(4-chlorophenyl)urea
CID 3339972
1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24899022
1-(3-chloro-4-methylsulfanylphenyl)-3-(1-methylpiperidin-4-yl)urea
CID 71864855
1-(3-chloro-4-fluorophenyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 108875348
1-[6-(methylamino)-3-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 53498208
2-[4-[(4-chlorophenyl)carbamoylamino]piperidin-1-yl]sulfonylbenzoic acid
CID 90989791

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)urea (CID 110706232) is 1-(3-chloro-4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)urea is CS(=O)(=O)N1CCC(NC(=O)Nc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)urea?
The InChIKey is SGIWBCDWPSPITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3O3S/c1-22(20,21)18-6-4-9(5-7-18)16-13(19)17-10-2-3-12(15)11(14)8-10/h2-3,8-9H,4-7H2,1H3,(H2,16,17,19).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)urea?
1-(3-chloro-4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)urea has a molecular weight of 349.82 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 110706232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).