1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea

C22H30FN5O3S — CID 66676996

IUPAC1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCCS(=O)(=O)N1CCN(CCCc2cc(F)cc(NC(=O)Nc3ccc(C)nc3)c2)CC1
InChIInChI=1S/C22H30FN5O3S/c1-3-32(30,31)28-11-9-27(10-12-28)8-4-5-18-13-19(23)15-21(14-18)26-22(29)25-20-7-6-17(2)24-16-20/h6-7,13-16H,3-5,8-12H2,1-2H3,(H2,25,26,29)
InChIKeyQRUSGKLREXPOIX-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.07
Rot. Bonds8

About 1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea

1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea (PubChem CID 66676996) has the molecular formula C22H30FN5O3S and a molecular weight of 463.58 g/mol. Its IUPAC name is 1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
PubChem CID66676996
Molecular FormulaC22H30FN5O3S
Molecular Weight463.58 g/mol
Exact Mass463.21
IUPAC Name1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCCS(=O)(=O)N1CCN(CCCc2cc(F)cc(NC(=O)Nc3ccc(C)nc3)c2)CC1
InChIInChI=1S/C22H30FN5O3S/c1-3-32(30,31)28-11-9-27(10-12-28)8-4-5-18-13-19(23)15-21(14-18)26-22(29)25-20-7-6-17(2)24-16-20/h6-7,13-16H,3-5,8-12H2,1-2H3,(H2,25,26,29)
InChIKeyQRUSGKLREXPOIX-UHFFFAOYSA-N
XLogP3.07
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea with MolForge

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Related Compounds

propan-2-yl 4-[3-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]propyl]piperazine-1-carboxylate
CID 66676625
1-[3-[2-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66677091
4-[3-[3-fluoro-5-(pyridin-3-ylcarbamoylamino)phenyl]propyl]piperazine-1-carboxylic acid
CID 68542803
1-[3-fluoro-5-(morpholin-4-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 11667339
1-[3-fluoro-5-[[4-(methylamino)piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 11660722
1-[3-fluoro-5-[[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 56838627
1-[3-(1-ethylsulfonylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66895195
1-[3-fluoro-5-(pyrrol-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 142687518
N-[3-fluoro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-6-methylpyridin-3-amine
CID 156534475
1-[3-fluoro-5-(1-propylsulfonylpyrrolidin-3-yl)oxyphenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66894133
1-[3-[(1S)-1-(4-ethylsulfonylpiperazin-1-yl)ethyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676685
1-[5-[[(1-ethylsulfonylpiperidin-4-yl)-methylamino]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676155

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea?
The IUPAC name of 1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea (CID 66676996) is 1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea.
What is the SMILES notation for 1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea?
The canonical SMILES for 1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea is CCS(=O)(=O)N1CCN(CCCc2cc(F)cc(NC(=O)Nc3ccc(C)nc3)c2)CC1.
What is the InChIKey of 1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea?
The InChIKey is QRUSGKLREXPOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O3S/c1-3-32(30,31)28-11-9-27(10-12-28)8-4-5-18-13-19(23)15-21(14-18)26-22(29)25-20-7-6-17(2)24-16-20/h6-7,13-16H,3-5,8-12H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea?
1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea has a molecular weight of 463.58 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea is sourced from PubChem (CID 66676996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).