1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea

C17H27N3O4S — CID 50822806

IUPAC1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NCCC1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H27N3O4S/c1-24-14-11-19-17(21)18-10-7-15-8-12-20(13-9-15)25(22,23)16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3,(H2,18,19,21)
InChIKeyQZSDKDGGLCKLRL-UHFFFAOYSA-N
MW369.49 g/mol
LogP1.42
Rot. Bonds8

About 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea

1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea (PubChem CID 50822806) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea
PubChem CID50822806
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC Name1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NCCC1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H27N3O4S/c1-24-14-11-19-17(21)18-10-7-15-8-12-20(13-9-15)25(22,23)16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3,(H2,18,19,21)
InChIKeyQZSDKDGGLCKLRL-UHFFFAOYSA-N
XLogP1.42
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 51.42
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-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea (CID 50822806) is 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea is COCCNC(=O)NCCC1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea?
The InChIKey is QZSDKDGGLCKLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-24-14-11-19-17(21)18-10-7-15-8-12-20(13-9-15)25(22,23)16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3,(H2,18,19,21).
What are the key properties of 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea?
1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea has a molecular weight of 369.49 g/mol, XLogP of 1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 50822806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).