1-[[5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]methyl]-3-(6-methoxy-3-pyridinyl)urea

C21H28FN5O4S — CID 23658771

IUPAC1-[[5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]methyl]-3-(6-methoxy-3-pyridinyl)urea
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(F)c(CNC(=O)Nc3ccc(OC)nc3)c2)CC1
InChIInChI=1S/C21H28FN5O4S/c1-3-32(29,30)27-10-8-26(9-11-27)15-16-4-6-19(22)17(12-16)13-24-21(28)25-18-5-7-20(31-2)23-14-18/h4-7,12,14H,3,8-11,13,15H2,1-2H3,(H2,24,25,28)
InChIKeyVDCONYORXNGWQO-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.02
Rot. Bonds8

About 1-[[5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]methyl]-3-(6-methoxy-3-pyridinyl)urea

1-[[5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]methyl]-3-(6-methoxy-3-pyridinyl)urea (PubChem CID 23658771) has the molecular formula C21H28FN5O4S and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-[[5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]methyl]-3-(6-methoxy-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[[5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]methyl]-3-(6-methoxy-3-pyridinyl)urea
PubChem CID23658771
Molecular FormulaC21H28FN5O4S
Molecular Weight465.55 g/mol
Exact Mass465.18
IUPAC Name1-[[5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]methyl]-3-(6-methoxy-3-pyridinyl)urea
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(F)c(CNC(=O)Nc3ccc(OC)nc3)c2)CC1
InChIInChI=1S/C21H28FN5O4S/c1-3-32(29,30)27-10-8-26(9-11-27)15-16-4-6-19(22)17(12-16)13-24-21(28)25-18-5-7-20(31-2)23-14-18/h4-7,12,14H,3,8-11,13,15H2,1-2H3,(H2,24,25,28)
InChIKeyVDCONYORXNGWQO-UHFFFAOYSA-N
XLogP2.02
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]methyl]-3-(6-methoxy-3-pyridinyl)urea?
The IUPAC name of 1-[[5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]methyl]-3-(6-methoxy-3-pyridinyl)urea (CID 23658771) is 1-[[5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]methyl]-3-(6-methoxy-3-pyridinyl)urea.
What is the SMILES notation for 1-[[5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]methyl]-3-(6-methoxy-3-pyridinyl)urea?
The canonical SMILES for 1-[[5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]methyl]-3-(6-methoxy-3-pyridinyl)urea is CCS(=O)(=O)N1CCN(Cc2ccc(F)c(CNC(=O)Nc3ccc(OC)nc3)c2)CC1.
What is the InChIKey of 1-[[5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]methyl]-3-(6-methoxy-3-pyridinyl)urea?
The InChIKey is VDCONYORXNGWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O4S/c1-3-32(29,30)27-10-8-26(9-11-27)15-16-4-6-19(22)17(12-16)13-24-21(28)25-18-5-7-20(31-2)23-14-18/h4-7,12,14H,3,8-11,13,15H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-[[5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]methyl]-3-(6-methoxy-3-pyridinyl)urea?
1-[[5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]methyl]-3-(6-methoxy-3-pyridinyl)urea has a molecular weight of 465.55 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]methyl]-3-(6-methoxy-3-pyridinyl)urea is sourced from PubChem (CID 23658771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).