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

C22H30FN5O4S — CID 66676497

IUPAC1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methoxy-3-pyridinyl)urea
SMILESCCS(=O)(=O)N1CCN(CCCc2cc(F)cc(NC(=O)Nc3ccc(OC)nc3)c2)CC1
InChIInChI=1S/C22H30FN5O4S/c1-3-33(30,31)28-11-9-27(10-12-28)8-4-5-17-13-18(23)15-20(14-17)26-22(29)25-19-6-7-21(32-2)24-16-19/h6-7,13-16H,3-5,8-12H2,1-2H3,(H2,25,26,29)
InChIKeyZZPSJDJTBZFNFG-UHFFFAOYSA-N
MW479.58 g/mol
LogP2.77
Rot. Bonds9

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

1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methoxy-3-pyridinyl)urea (PubChem CID 66676497) has the molecular formula C22H30FN5O4S and a molecular weight of 479.58 g/mol. Its IUPAC name is 1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methoxy-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methoxy-3-pyridinyl)urea
PubChem CID66676497
Molecular FormulaC22H30FN5O4S
Molecular Weight479.58 g/mol
Exact Mass479.20
IUPAC Name1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methoxy-3-pyridinyl)urea
SMILESCCS(=O)(=O)N1CCN(CCCc2cc(F)cc(NC(=O)Nc3ccc(OC)nc3)c2)CC1
InChIInChI=1S/C22H30FN5O4S/c1-3-33(30,31)28-11-9-27(10-12-28)8-4-5-17-13-18(23)15-20(14-17)26-22(29)25-19-6-7-21(32-2)24-16-19/h6-7,13-16H,3-5,8-12H2,1-2H3,(H2,25,26,29)
InChIKeyZZPSJDJTBZFNFG-UHFFFAOYSA-N
XLogP2.77
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methoxy-3-pyridinyl)urea?
The IUPAC name of 1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methoxy-3-pyridinyl)urea (CID 66676497) is 1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methoxy-3-pyridinyl)urea.
What is the SMILES notation for 1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methoxy-3-pyridinyl)urea?
The canonical SMILES for 1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methoxy-3-pyridinyl)urea is CCS(=O)(=O)N1CCN(CCCc2cc(F)cc(NC(=O)Nc3ccc(OC)nc3)c2)CC1.
What is the InChIKey of 1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methoxy-3-pyridinyl)urea?
The InChIKey is ZZPSJDJTBZFNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O4S/c1-3-33(30,31)28-11-9-27(10-12-28)8-4-5-17-13-18(23)15-20(14-17)26-22(29)25-19-6-7-21(32-2)24-16-19/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-methoxy-3-pyridinyl)urea?
1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methoxy-3-pyridinyl)urea has a molecular weight of 479.58 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-ethylsulfonylpiperazin-1-yl)propyl]-5-fluorophenyl]-3-(6-methoxy-3-pyridinyl)urea is sourced from PubChem (CID 66676497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).