1-[2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]sulfonyl-3-propylurea

C25H33FN4O5S — CID 10142749

IUPAC1-[2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]sulfonyl-3-propylurea
SMILESCCCNC(=O)NS(=O)(=O)c1ccccc1OCC(=O)N1CC(C)N(Cc2ccc(F)cc2)CC1C
InChIInChI=1S/C25H33FN4O5S/c1-4-13-27-25(32)28-36(33,34)23-8-6-5-7-22(23)35-17-24(31)30-15-18(2)29(14-19(30)3)16-20-9-11-21(26)12-10-20/h5-12,18-19H,4,13-17H2,1-3H3,(H2,27,28,32)
InChIKeyPJMBXOMOLFGRDB-UHFFFAOYSA-N
MW520.63 g/mol
LogP2.72
Rot. Bonds9

About 1-[2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]sulfonyl-3-propylurea

1-[2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]sulfonyl-3-propylurea (PubChem CID 10142749) has the molecular formula C25H33FN4O5S and a molecular weight of 520.63 g/mol. Its IUPAC name is 1-[2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]sulfonyl-3-propylurea.

Molecular Properties

Compound Name1-[2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]sulfonyl-3-propylurea
PubChem CID10142749
Molecular FormulaC25H33FN4O5S
Molecular Weight520.63 g/mol
Exact Mass520.22
IUPAC Name1-[2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]sulfonyl-3-propylurea
SMILESCCCNC(=O)NS(=O)(=O)c1ccccc1OCC(=O)N1CC(C)N(Cc2ccc(F)cc2)CC1C
InChIInChI=1S/C25H33FN4O5S/c1-4-13-27-25(32)28-36(33,34)23-8-6-5-7-22(23)35-17-24(31)30-15-18(2)29(14-19(30)3)16-20-9-11-21(26)12-10-20/h5-12,18-19H,4,13-17H2,1-3H3,(H2,27,28,32)
InChIKeyPJMBXOMOLFGRDB-UHFFFAOYSA-N
XLogP2.72
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]sulfonyl-3-propylurea?
The IUPAC name of 1-[2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]sulfonyl-3-propylurea (CID 10142749) is 1-[2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]sulfonyl-3-propylurea.
What is the SMILES notation for 1-[2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]sulfonyl-3-propylurea?
The canonical SMILES for 1-[2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]sulfonyl-3-propylurea is CCCNC(=O)NS(=O)(=O)c1ccccc1OCC(=O)N1CC(C)N(Cc2ccc(F)cc2)CC1C.
What is the InChIKey of 1-[2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]sulfonyl-3-propylurea?
The InChIKey is PJMBXOMOLFGRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O5S/c1-4-13-27-25(32)28-36(33,34)23-8-6-5-7-22(23)35-17-24(31)30-15-18(2)29(14-19(30)3)16-20-9-11-21(26)12-10-20/h5-12,18-19H,4,13-17H2,1-3H3,(H2,27,28,32).
What are the key properties of 1-[2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]sulfonyl-3-propylurea?
1-[2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]sulfonyl-3-propylurea has a molecular weight of 520.63 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]sulfonyl-3-propylurea is sourced from PubChem (CID 10142749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).