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

C16H25N3O3S — CID 47743658

IUPAC1-[2-(2-methylphenyl)ethyl]-3-(1-methylsulfonylpiperidin-3-yl)urea
SMILESCc1ccccc1CCNC(=O)NC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C16H25N3O3S/c1-13-6-3-4-7-14(13)9-10-17-16(20)18-15-8-5-11-19(12-15)23(2,21)22/h3-4,6-7,15H,5,8-12H2,1-2H3,(H2,17,18,20)
InChIKeyFPIHWRIQJWHBMG-UHFFFAOYSA-N
MW339.46 g/mol
LogP1.26
Rot. Bonds5

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

1-[2-(2-methylphenyl)ethyl]-3-(1-methylsulfonylpiperidin-3-yl)urea (PubChem CID 47743658) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-[2-(2-methylphenyl)ethyl]-3-(1-methylsulfonylpiperidin-3-yl)urea.

Molecular Properties

Compound Name1-[2-(2-methylphenyl)ethyl]-3-(1-methylsulfonylpiperidin-3-yl)urea
PubChem CID47743658
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name1-[2-(2-methylphenyl)ethyl]-3-(1-methylsulfonylpiperidin-3-yl)urea
SMILESCc1ccccc1CCNC(=O)NC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C16H25N3O3S/c1-13-6-3-4-7-14(13)9-10-17-16(20)18-15-8-5-11-19(12-15)23(2,21)22/h3-4,6-7,15H,5,8-12H2,1-2H3,(H2,17,18,20)
InChIKeyFPIHWRIQJWHBMG-UHFFFAOYSA-N
XLogP1.26
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(methanesulfonamido)-N-[2-(2-methylphenyl)ethyl]piperidine-1-carboxamide
CID 51083667
2,3-dimethyl-N-(1-methylsulfonylpiperidin-3-yl)benzamide
CID 47910133
1-(4-methylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea
CID 94779137
1-cyclopropyl-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea
CID 94211342
1-(1-methylsulfonylpiperidin-3-yl)-3-(4-methylthiophen-3-yl)urea
CID 136516934
1-[2-(2-methylphenyl)ethyl]-3-(2-methylsulfonylethyl)urea
CID 47373399
4-methyl-N-(1-methylsulfonylpiperidin-3-yl)benzamide
CID 47910179
N-[2-[(1-methylsulfonylpiperidin-3-yl)amino]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 47941634
N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 132655676
4-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]benzoic acid
CID 119182615
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea
CID 95197444
1-(1-methylsulfonylpiperidin-3-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 47765775

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylphenyl)ethyl]-3-(1-methylsulfonylpiperidin-3-yl)urea?
The IUPAC name of 1-[2-(2-methylphenyl)ethyl]-3-(1-methylsulfonylpiperidin-3-yl)urea (CID 47743658) is 1-[2-(2-methylphenyl)ethyl]-3-(1-methylsulfonylpiperidin-3-yl)urea.
What is the SMILES notation for 1-[2-(2-methylphenyl)ethyl]-3-(1-methylsulfonylpiperidin-3-yl)urea?
The canonical SMILES for 1-[2-(2-methylphenyl)ethyl]-3-(1-methylsulfonylpiperidin-3-yl)urea is Cc1ccccc1CCNC(=O)NC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 1-[2-(2-methylphenyl)ethyl]-3-(1-methylsulfonylpiperidin-3-yl)urea?
The InChIKey is FPIHWRIQJWHBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-13-6-3-4-7-14(13)9-10-17-16(20)18-15-8-5-11-19(12-15)23(2,21)22/h3-4,6-7,15H,5,8-12H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-[2-(2-methylphenyl)ethyl]-3-(1-methylsulfonylpiperidin-3-yl)urea?
1-[2-(2-methylphenyl)ethyl]-3-(1-methylsulfonylpiperidin-3-yl)urea has a molecular weight of 339.46 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylphenyl)ethyl]-3-(1-methylsulfonylpiperidin-3-yl)urea is sourced from PubChem (CID 47743658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).