3-(4-cyclopentylsulfonylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)urea

C20H25N3O3S — CID 86988743

IUPAC3-(4-cyclopentylsulfonylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)urea
SMILESCN(CCc1ccccn1)C(=O)Nc1ccc(S(=O)(=O)C2CCCC2)cc1
InChIInChI=1S/C20H25N3O3S/c1-23(15-13-16-6-4-5-14-21-16)20(24)22-17-9-11-19(12-10-17)27(25,26)18-7-2-3-8-18/h4-6,9-12,14,18H,2-3,7-8,13,15H2,1H3,(H,22,24)
InChIKeyQRPIBJKTNURAON-UHFFFAOYSA-N
MW387.51 g/mol
LogP3.50
Rot. Bonds6

About 3-(4-cyclopentylsulfonylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)urea

3-(4-cyclopentylsulfonylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)urea (PubChem CID 86988743) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 3-(4-cyclopentylsulfonylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)urea.

Molecular Properties

Compound Name3-(4-cyclopentylsulfonylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)urea
PubChem CID86988743
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name3-(4-cyclopentylsulfonylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)urea
SMILESCN(CCc1ccccn1)C(=O)Nc1ccc(S(=O)(=O)C2CCCC2)cc1
InChIInChI=1S/C20H25N3O3S/c1-23(15-13-16-6-4-5-14-21-16)20(24)22-17-9-11-19(12-10-17)27(25,26)18-7-2-3-8-18/h4-6,9-12,14,18H,2-3,7-8,13,15H2,1H3,(H,22,24)
InChIKeyQRPIBJKTNURAON-UHFFFAOYSA-N
XLogP3.50
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-cyclopentylsulfonylphenyl)carbamoyl-methylamino]propanoic acid
CID 122075899
1-methyl-3-[4-(2-methylpiperidine-1-carbonyl)phenyl]-1-(2-pyridin-2-ylethyl)urea
CID 87010519
1-methyl-1-(2-pyridin-2-ylethyl)-3-[4-(triazol-2-yl)phenyl]urea
CID 86994772
N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-2-[methyl(2-pyridin-2-ylethyl)amino]acetamide
CID 112799751
1-methyl-3-[3-[(2-methylpiperidin-1-yl)methyl]phenyl]-1-(2-pyridin-2-ylethyl)urea
CID 72848016
1-methyl-3-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-1-(pyridin-2-ylmethyl)urea
CID 47489615
3-(2,6-diethylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)urea
CID 86987284
3-(2-methoxyphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)urea
CID 16612937
(3S)-1-(cyclopentanecarbonyl)-N-methyl-N-(2-pyridin-2-ylethyl)piperidine-3-sulfonamide
CID 97348237
3-(4-iodophenyl)-1-methyl-1-(pyridin-2-ylmethyl)urea
CID 47393550
1-[methyl(2-pyridin-2-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61195359
ethane;N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 143678158

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopentylsulfonylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)urea?
The IUPAC name of 3-(4-cyclopentylsulfonylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)urea (CID 86988743) is 3-(4-cyclopentylsulfonylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)urea.
What is the SMILES notation for 3-(4-cyclopentylsulfonylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)urea?
The canonical SMILES for 3-(4-cyclopentylsulfonylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)urea is CN(CCc1ccccn1)C(=O)Nc1ccc(S(=O)(=O)C2CCCC2)cc1.
What is the InChIKey of 3-(4-cyclopentylsulfonylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)urea?
The InChIKey is QRPIBJKTNURAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-23(15-13-16-6-4-5-14-21-16)20(24)22-17-9-11-19(12-10-17)27(25,26)18-7-2-3-8-18/h4-6,9-12,14,18H,2-3,7-8,13,15H2,1H3,(H,22,24).
What are the key properties of 3-(4-cyclopentylsulfonylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)urea?
3-(4-cyclopentylsulfonylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)urea has a molecular weight of 387.51 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopentylsulfonylphenyl)-1-methyl-1-(2-pyridin-2-ylethyl)urea is sourced from PubChem (CID 86988743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).