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

C19H31N3O4S — CID 50822661

IUPAC1-(3-methoxypropyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea
SMILESCOCCCNC(=O)NCCC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C19H31N3O4S/c1-16-4-6-18(7-5-16)27(24,25)22-13-9-17(10-14-22)8-12-21-19(23)20-11-3-15-26-2/h4-7,17H,3,8-15H2,1-2H3,(H2,20,21,23)
InChIKeyHMXGWHQVVQRJSY-UHFFFAOYSA-N
MW397.54 g/mol
LogP2.12
Rot. Bonds9

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

1-(3-methoxypropyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea (PubChem CID 50822661) has the molecular formula C19H31N3O4S and a molecular weight of 397.54 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea
PubChem CID50822661
Molecular FormulaC19H31N3O4S
Molecular Weight397.54 g/mol
Exact Mass397.20
IUPAC Name1-(3-methoxypropyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea
SMILESCOCCCNC(=O)NCCC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C19H31N3O4S/c1-16-4-6-18(7-5-16)27(24,25)22-13-9-17(10-14-22)8-12-21-19(23)20-11-3-15-26-2/h4-7,17H,3,8-15H2,1-2H3,(H2,20,21,23)
InChIKeyHMXGWHQVVQRJSY-UHFFFAOYSA-N
XLogP2.12
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-methoxypropyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea?
The IUPAC name of 1-(3-methoxypropyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea (CID 50822661) is 1-(3-methoxypropyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea?
The canonical SMILES for 1-(3-methoxypropyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea is COCCCNC(=O)NCCC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 1-(3-methoxypropyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea?
The InChIKey is HMXGWHQVVQRJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4S/c1-16-4-6-18(7-5-16)27(24,25)22-13-9-17(10-14-22)8-12-21-19(23)20-11-3-15-26-2/h4-7,17H,3,8-15H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-(3-methoxypropyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea?
1-(3-methoxypropyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea has a molecular weight of 397.54 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea is sourced from PubChem (CID 50822661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).