1-[3-[[4-[ethylsulfonyl(methyl)amino]piperidin-1-yl]methyl]-5-fluorophenyl]-1-pyridin-3-ylurea

C21H28FN5O3S — CID 56838843

IUPAC1-[3-[[4-[ethylsulfonyl(methyl)amino]piperidin-1-yl]methyl]-5-fluorophenyl]-1-pyridin-3-ylurea
SMILESCCS(=O)(=O)N(C)C1CCN(Cc2cc(F)cc(N(C(N)=O)c3cccnc3)c2)CC1
InChIInChI=1S/C21H28FN5O3S/c1-3-31(29,30)25(2)18-6-9-26(10-7-18)15-16-11-17(22)13-20(12-16)27(21(23)28)19-5-4-8-24-14-19/h4-5,8,11-14,18H,3,6-7,9-10,15H2,1-2H3,(H2,23,28)
InChIKeyWUVTUAGSFORDIR-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.68
Rot. Bonds7

About 1-[3-[[4-[ethylsulfonyl(methyl)amino]piperidin-1-yl]methyl]-5-fluorophenyl]-1-pyridin-3-ylurea

1-[3-[[4-[ethylsulfonyl(methyl)amino]piperidin-1-yl]methyl]-5-fluorophenyl]-1-pyridin-3-ylurea (PubChem CID 56838843) has the molecular formula C21H28FN5O3S and a molecular weight of 449.55 g/mol. Its IUPAC name is 1-[3-[[4-[ethylsulfonyl(methyl)amino]piperidin-1-yl]methyl]-5-fluorophenyl]-1-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[3-[[4-[ethylsulfonyl(methyl)amino]piperidin-1-yl]methyl]-5-fluorophenyl]-1-pyridin-3-ylurea
PubChem CID56838843
Molecular FormulaC21H28FN5O3S
Molecular Weight449.55 g/mol
Exact Mass449.19
IUPAC Name1-[3-[[4-[ethylsulfonyl(methyl)amino]piperidin-1-yl]methyl]-5-fluorophenyl]-1-pyridin-3-ylurea
SMILESCCS(=O)(=O)N(C)C1CCN(Cc2cc(F)cc(N(C(N)=O)c3cccnc3)c2)CC1
InChIInChI=1S/C21H28FN5O3S/c1-3-31(29,30)25(2)18-6-9-26(10-7-18)15-16-11-17(22)13-20(12-16)27(21(23)28)19-5-4-8-24-14-19/h4-5,8,11-14,18H,3,6-7,9-10,15H2,1-2H3,(H2,23,28)
InChIKeyWUVTUAGSFORDIR-UHFFFAOYSA-N
XLogP2.68
TPSA99.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[[4-[ethylsulfonyl(methyl)amino]piperidin-1-yl]methyl]-5-fluorophenyl]-1-pyridin-3-ylurea with MolForge

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Related Compounds

1-[3-[[(3S)-3-[ethylsulfonyl(methyl)amino]pyrrolidin-1-yl]methyl]-5-fluorophenyl]-1-(6-methyl-3-pyridinyl)urea
CID 56838203
1-[[3-[carbamoyl(pyridin-3-yl)amino]-5-fluorophenyl]methyl]-N-methylpiperidine-4-carboxamide
CID 56840367
1-[3-[[4-(dimethylsulfamoyl)piperazin-1-yl]methyl]-5-fluorophenyl]-1-(4-fluorophenyl)urea
CID 142777084
1-[3-fluoro-5-[[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 56838627
N-(4-ethylphenyl)-4-fluoro-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide
CID 46054943
N-(4-fluorophenyl)-4-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide
CID 46055362
1-butyl-3-(2,4-difluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea
CID 151280173
N-butyl-N-methyl-1-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 3151173
N-(1-benzylpiperidin-4-yl)-3-fluoro-N-methylpropane-1-sulfonamide
CID 84585904
ethyl 1-[(5-fluoro-3-pyridinyl)methyl]piperidine-4-carboxylate
CID 113470964
1-[3-[[ethylsulfonyl(methyl)amino]methyl]-5-fluorophenyl]-3-pyridin-3-ylurea
CID 91571266
1-[(4-fluorophenyl)methyl]-N-pyridin-3-ylpiperidine-4-carboxamide
CID 40921983

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[ethylsulfonyl(methyl)amino]piperidin-1-yl]methyl]-5-fluorophenyl]-1-pyridin-3-ylurea?
The IUPAC name of 1-[3-[[4-[ethylsulfonyl(methyl)amino]piperidin-1-yl]methyl]-5-fluorophenyl]-1-pyridin-3-ylurea (CID 56838843) is 1-[3-[[4-[ethylsulfonyl(methyl)amino]piperidin-1-yl]methyl]-5-fluorophenyl]-1-pyridin-3-ylurea.
What is the SMILES notation for 1-[3-[[4-[ethylsulfonyl(methyl)amino]piperidin-1-yl]methyl]-5-fluorophenyl]-1-pyridin-3-ylurea?
The canonical SMILES for 1-[3-[[4-[ethylsulfonyl(methyl)amino]piperidin-1-yl]methyl]-5-fluorophenyl]-1-pyridin-3-ylurea is CCS(=O)(=O)N(C)C1CCN(Cc2cc(F)cc(N(C(N)=O)c3cccnc3)c2)CC1.
What is the InChIKey of 1-[3-[[4-[ethylsulfonyl(methyl)amino]piperidin-1-yl]methyl]-5-fluorophenyl]-1-pyridin-3-ylurea?
The InChIKey is WUVTUAGSFORDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O3S/c1-3-31(29,30)25(2)18-6-9-26(10-7-18)15-16-11-17(22)13-20(12-16)27(21(23)28)19-5-4-8-24-14-19/h4-5,8,11-14,18H,3,6-7,9-10,15H2,1-2H3,(H2,23,28).
What are the key properties of 1-[3-[[4-[ethylsulfonyl(methyl)amino]piperidin-1-yl]methyl]-5-fluorophenyl]-1-pyridin-3-ylurea?
1-[3-[[4-[ethylsulfonyl(methyl)amino]piperidin-1-yl]methyl]-5-fluorophenyl]-1-pyridin-3-ylurea has a molecular weight of 449.55 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[ethylsulfonyl(methyl)amino]piperidin-1-yl]methyl]-5-fluorophenyl]-1-pyridin-3-ylurea is sourced from PubChem (CID 56838843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).