1-[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C25H25F2N5O4S — CID 139459811

IUPAC1-[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C25H25F2N5O4S/c26-22-8-3-18(14-23(22)27)15-24(33)31-10-12-32(13-11-31)37(35,36)21-6-4-20(5-7-21)30-25(34)29-17-19-2-1-9-28-16-19/h1-9,14,16H,10-13,15,17H2,(H2,29,30,34)
InChIKeyGJIHHCJJNDHDQX-UHFFFAOYSA-N
MW529.57 g/mol
LogP2.76
Rot. Bonds7

About 1-[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 139459811) has the molecular formula C25H25F2N5O4S and a molecular weight of 529.57 g/mol. Its IUPAC name is 1-[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID139459811
Molecular FormulaC25H25F2N5O4S
Molecular Weight529.57 g/mol
Exact Mass529.16
IUPAC Name1-[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C25H25F2N5O4S/c26-22-8-3-18(14-23(22)27)15-24(33)31-10-12-32(13-11-31)37(35,36)21-6-4-20(5-7-21)30-25(34)29-17-19-2-1-9-28-16-19/h1-9,14,16H,10-13,15,17H2,(H2,29,30,34)
InChIKeyGJIHHCJJNDHDQX-UHFFFAOYSA-N
XLogP2.76
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea with MolForge

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Related Compounds

1-[4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610725
1-(pyridin-3-ylmethyl)-3-(4-thiomorpholin-4-ylsulfonylphenyl)urea
CID 66610991
1-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610827
1-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 155095799
1-[4-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929066
1-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66614096
1-[4-[4-(3-methyl-2-oxobutyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 147621686
1-[4-[4-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610612
N-propan-2-yl-2-[4-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 66610497
1-[4-[4-(3-chlorocyclohexyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 140618922
1-[4-(3,5-diethylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 123334685
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 139459811) is 1-[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is GJIHHCJJNDHDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O4S/c26-22-8-3-18(14-23(22)27)15-24(33)31-10-12-32(13-11-31)37(35,36)21-6-4-20(5-7-21)30-25(34)29-17-19-2-1-9-28-16-19/h1-9,14,16H,10-13,15,17H2,(H2,29,30,34).
What are the key properties of 1-[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 529.57 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 139459811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).