1-(1-ethylsulfonylpiperidin-4-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]urea

C14H28N4O3S — CID 48512122

IUPAC1-(1-ethylsulfonylpiperidin-4-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]urea
SMILESCCS(=O)(=O)N1CCC(NC(=O)NCC2CCCN2C)CC1
InChIInChI=1S/C14H28N4O3S/c1-3-22(20,21)18-9-6-12(7-10-18)16-14(19)15-11-13-5-4-8-17(13)2/h12-13H,3-11H2,1-2H3,(H2,15,16,19)
InChIKeyDRWVSEWGPPXIQU-UHFFFAOYSA-N
MW332.47 g/mol
LogP0.19
Rot. Bonds5

About 1-(1-ethylsulfonylpiperidin-4-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]urea

1-(1-ethylsulfonylpiperidin-4-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]urea (PubChem CID 48512122) has the molecular formula C14H28N4O3S and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-(1-ethylsulfonylpiperidin-4-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(1-ethylsulfonylpiperidin-4-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]urea
PubChem CID48512122
Molecular FormulaC14H28N4O3S
Molecular Weight332.47 g/mol
Exact Mass332.19
IUPAC Name1-(1-ethylsulfonylpiperidin-4-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]urea
SMILESCCS(=O)(=O)N1CCC(NC(=O)NCC2CCCN2C)CC1
InChIInChI=1S/C14H28N4O3S/c1-3-22(20,21)18-9-6-12(7-10-18)16-14(19)15-11-13-5-4-8-17(13)2/h12-13H,3-11H2,1-2H3,(H2,15,16,19)
InChIKeyDRWVSEWGPPXIQU-UHFFFAOYSA-N
XLogP0.19
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylsulfonylpiperidin-4-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]urea?
The IUPAC name of 1-(1-ethylsulfonylpiperidin-4-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]urea (CID 48512122) is 1-(1-ethylsulfonylpiperidin-4-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]urea.
What is the SMILES notation for 1-(1-ethylsulfonylpiperidin-4-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]urea?
The canonical SMILES for 1-(1-ethylsulfonylpiperidin-4-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]urea is CCS(=O)(=O)N1CCC(NC(=O)NCC2CCCN2C)CC1.
What is the InChIKey of 1-(1-ethylsulfonylpiperidin-4-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]urea?
The InChIKey is DRWVSEWGPPXIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O3S/c1-3-22(20,21)18-9-6-12(7-10-18)16-14(19)15-11-13-5-4-8-17(13)2/h12-13H,3-11H2,1-2H3,(H2,15,16,19).
What are the key properties of 1-(1-ethylsulfonylpiperidin-4-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]urea?
1-(1-ethylsulfonylpiperidin-4-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]urea has a molecular weight of 332.47 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylsulfonylpiperidin-4-yl)-3-[(1-methylpyrrolidin-2-yl)methyl]urea is sourced from PubChem (CID 48512122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).