1-(3-methylphenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]urea

C15H24N4O3S — CID 47848806

IUPAC1-(3-methylphenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]urea
SMILESCc1cccc(NC(=O)NCCN2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C15H24N4O3S/c1-13-4-3-5-14(12-13)17-15(20)16-6-7-18-8-10-19(11-9-18)23(2,21)22/h3-5,12H,6-11H2,1-2H3,(H2,16,17,20)
InChIKeyINZLYMOTBZMHIY-UHFFFAOYSA-N
MW340.45 g/mol
LogP0.69
Rot. Bonds5

About 1-(3-methylphenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]urea

1-(3-methylphenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]urea (PubChem CID 47848806) has the molecular formula C15H24N4O3S and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]urea
PubChem CID47848806
Molecular FormulaC15H24N4O3S
Molecular Weight340.45 g/mol
Exact Mass340.16
IUPAC Name1-(3-methylphenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]urea
SMILESCc1cccc(NC(=O)NCCN2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C15H24N4O3S/c1-13-4-3-5-14(12-13)17-15(20)16-6-7-18-8-10-19(11-9-18)23(2,21)22/h3-5,12H,6-11H2,1-2H3,(H2,16,17,20)
InChIKeyINZLYMOTBZMHIY-UHFFFAOYSA-N
XLogP0.69
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methylphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919041
N-(3-methylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 17453629
1-[2-(cyclopropylamino)ethyl]-3-(3-methylphenyl)urea
CID 62663674
1-(3-methylphenyl)-3-(3-sulfamoylpropyl)urea
CID 61132641
phenyl N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]carbamate
CID 110397608
3-fluoro-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]benzamide
CID 47790572
1-(3-methylphenyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 51244180
1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-(3-sulfamoylphenyl)urea
CID 55820095
1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethyl]-3-phenylurea
CID 158434164
N-(3-aminophenyl)-2-(4-methylsulfonylpiperazin-1-yl)acetamide
CID 62992900
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-fluorophenyl)urea
CID 55696768
benzyl N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]carbamate
CID 110397607

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]urea (CID 47848806) is 1-(3-methylphenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]urea is Cc1cccc(NC(=O)NCCN2CCN(S(C)(=O)=O)CC2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]urea?
The InChIKey is INZLYMOTBZMHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3S/c1-13-4-3-5-14(12-13)17-15(20)16-6-7-18-8-10-19(11-9-18)23(2,21)22/h3-5,12H,6-11H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-(3-methylphenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]urea?
1-(3-methylphenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]urea has a molecular weight of 340.45 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]urea is sourced from PubChem (CID 47848806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).