1-(2-methylquinolin-4-yl)-3-[2-(4-octylsulfonylpiperazin-1-yl)ethyl]urea

C25H39N5O3S — CID 11431799

IUPAC1-(2-methylquinolin-4-yl)-3-[2-(4-octylsulfonylpiperazin-1-yl)ethyl]urea
SMILESCCCCCCCCS(=O)(=O)N1CCN(CCNC(=O)Nc2cc(C)nc3ccccc23)CC1
InChIInChI=1S/C25H39N5O3S/c1-3-4-5-6-7-10-19-34(32,33)30-17-15-29(16-18-30)14-13-26-25(31)28-24-20-21(2)27-23-12-9-8-11-22(23)24/h8-9,11-12,20H,3-7,10,13-19H2,1-2H3,(H2,26,27,28,31)
InChIKeyPBCHLSRIANOKBG-UHFFFAOYSA-N
MW489.69 g/mol
LogP3.97
Rot. Bonds12

About 1-(2-methylquinolin-4-yl)-3-[2-(4-octylsulfonylpiperazin-1-yl)ethyl]urea

1-(2-methylquinolin-4-yl)-3-[2-(4-octylsulfonylpiperazin-1-yl)ethyl]urea (PubChem CID 11431799) has the molecular formula C25H39N5O3S and a molecular weight of 489.69 g/mol. Its IUPAC name is 1-(2-methylquinolin-4-yl)-3-[2-(4-octylsulfonylpiperazin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2-methylquinolin-4-yl)-3-[2-(4-octylsulfonylpiperazin-1-yl)ethyl]urea
PubChem CID11431799
Molecular FormulaC25H39N5O3S
Molecular Weight489.69 g/mol
Exact Mass489.28
IUPAC Name1-(2-methylquinolin-4-yl)-3-[2-(4-octylsulfonylpiperazin-1-yl)ethyl]urea
SMILESCCCCCCCCS(=O)(=O)N1CCN(CCNC(=O)Nc2cc(C)nc3ccccc23)CC1
InChIInChI=1S/C25H39N5O3S/c1-3-4-5-6-7-10-19-34(32,33)30-17-15-29(16-18-30)14-13-26-25(31)28-24-20-21(2)27-23-12-9-8-11-22(23)24/h8-9,11-12,20H,3-7,10,13-19H2,1-2H3,(H2,26,27,28,31)
InChIKeyPBCHLSRIANOKBG-UHFFFAOYSA-N
XLogP3.97
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.69
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylquinolin-4-yl)-3-[2-(4-octylsulfonylpiperazin-1-yl)ethyl]urea?
The IUPAC name of 1-(2-methylquinolin-4-yl)-3-[2-(4-octylsulfonylpiperazin-1-yl)ethyl]urea (CID 11431799) is 1-(2-methylquinolin-4-yl)-3-[2-(4-octylsulfonylpiperazin-1-yl)ethyl]urea.
What is the SMILES notation for 1-(2-methylquinolin-4-yl)-3-[2-(4-octylsulfonylpiperazin-1-yl)ethyl]urea?
The canonical SMILES for 1-(2-methylquinolin-4-yl)-3-[2-(4-octylsulfonylpiperazin-1-yl)ethyl]urea is CCCCCCCCS(=O)(=O)N1CCN(CCNC(=O)Nc2cc(C)nc3ccccc23)CC1.
What is the InChIKey of 1-(2-methylquinolin-4-yl)-3-[2-(4-octylsulfonylpiperazin-1-yl)ethyl]urea?
The InChIKey is PBCHLSRIANOKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O3S/c1-3-4-5-6-7-10-19-34(32,33)30-17-15-29(16-18-30)14-13-26-25(31)28-24-20-21(2)27-23-12-9-8-11-22(23)24/h8-9,11-12,20H,3-7,10,13-19H2,1-2H3,(H2,26,27,28,31).
What are the key properties of 1-(2-methylquinolin-4-yl)-3-[2-(4-octylsulfonylpiperazin-1-yl)ethyl]urea?
1-(2-methylquinolin-4-yl)-3-[2-(4-octylsulfonylpiperazin-1-yl)ethyl]urea has a molecular weight of 489.69 g/mol, XLogP of 3.97, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylquinolin-4-yl)-3-[2-(4-octylsulfonylpiperazin-1-yl)ethyl]urea is sourced from PubChem (CID 11431799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).