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

C18H29N3O4S — CID 50822631

IUPAC1-(2-methoxyethyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea
SMILESCOCCNC(=O)NCCC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C18H29N3O4S/c1-15-3-5-17(6-4-15)26(23,24)21-12-8-16(9-13-21)7-10-19-18(22)20-11-14-25-2/h3-6,16H,7-14H2,1-2H3,(H2,19,20,22)
InChIKeyDRODRDQQMXCICQ-UHFFFAOYSA-N
MW383.51 g/mol
LogP1.73
Rot. Bonds8

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

1-(2-methoxyethyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea (PubChem CID 50822631) has the molecular formula C18H29N3O4S and a molecular weight of 383.51 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea
PubChem CID50822631
Molecular FormulaC18H29N3O4S
Molecular Weight383.51 g/mol
Exact Mass383.19
IUPAC Name1-(2-methoxyethyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea
SMILESCOCCNC(=O)NCCC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C18H29N3O4S/c1-15-3-5-17(6-4-15)26(23,24)21-12-8-16(9-13-21)7-10-19-18(22)20-11-14-25-2/h3-6,16H,7-14H2,1-2H3,(H2,19,20,22)
InChIKeyDRODRDQQMXCICQ-UHFFFAOYSA-N
XLogP1.73
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxyethyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea?
The IUPAC name of 1-(2-methoxyethyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea (CID 50822631) is 1-(2-methoxyethyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea is COCCNC(=O)NCCC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea?
The InChIKey is DRODRDQQMXCICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4S/c1-15-3-5-17(6-4-15)26(23,24)21-12-8-16(9-13-21)7-10-19-18(22)20-11-14-25-2/h3-6,16H,7-14H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(2-methoxyethyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea?
1-(2-methoxyethyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea has a molecular weight of 383.51 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea is sourced from PubChem (CID 50822631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).