1-cycloheptyl-3-(1-propylsulfonylpiperidin-4-yl)urea

C16H31N3O3S — CID 86992837

IUPAC1-cycloheptyl-3-(1-propylsulfonylpiperidin-4-yl)urea
SMILESCCCS(=O)(=O)N1CCC(NC(=O)NC2CCCCCC2)CC1
InChIInChI=1S/C16H31N3O3S/c1-2-13-23(21,22)19-11-9-15(10-12-19)18-16(20)17-14-7-5-3-4-6-8-14/h14-15H,2-13H2,1H3,(H2,17,18,20)
InChIKeyLEBYYHIHEVWLMS-UHFFFAOYSA-N
MW345.51 g/mol
LogP2.21
Rot. Bonds5

About 1-cycloheptyl-3-(1-propylsulfonylpiperidin-4-yl)urea

1-cycloheptyl-3-(1-propylsulfonylpiperidin-4-yl)urea (PubChem CID 86992837) has the molecular formula C16H31N3O3S and a molecular weight of 345.51 g/mol. Its IUPAC name is 1-cycloheptyl-3-(1-propylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-cycloheptyl-3-(1-propylsulfonylpiperidin-4-yl)urea
PubChem CID86992837
Molecular FormulaC16H31N3O3S
Molecular Weight345.51 g/mol
Exact Mass345.21
IUPAC Name1-cycloheptyl-3-(1-propylsulfonylpiperidin-4-yl)urea
SMILESCCCS(=O)(=O)N1CCC(NC(=O)NC2CCCCCC2)CC1
InChIInChI=1S/C16H31N3O3S/c1-2-13-23(21,22)19-11-9-15(10-12-19)18-16(20)17-14-7-5-3-4-6-8-14/h14-15H,2-13H2,1H3,(H2,17,18,20)
InChIKeyLEBYYHIHEVWLMS-UHFFFAOYSA-N
XLogP2.21
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,2-dimethylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)urea
CID 110823075
2-chloro-N-(1-propylsulfonylpiperidin-4-yl)acetamide
CID 43425928
2-chloro-N-(1-propylsulfonylpiperidin-4-yl)propanamide
CID 43696323
2-(propan-2-ylamino)-N-(1-propylsulfonylpiperidin-4-yl)acetamide
CID 60841652
2-bromo-N-(1-propylsulfonylpiperidin-4-yl)butanamide
CID 62854305
4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]butanoic acid
CID 60940483
5-chloro-N-(1-propylsulfonylpiperidin-4-yl)pentanamide
CID 43696327
(2S)-2-amino-3,3-dimethyl-N-(1-propylsulfonylpiperidin-4-yl)butanamide
CID 61154783
1-(1-butanoylpiperidin-4-yl)-3-cyclohexylurea
CID 110819357
1-propyl-3-(1-propylsulfonylpiperidin-4-yl)thiourea
CID 43077022
N-(1-butylsulfonylpiperidin-4-yl)cyclopropanecarboxamide
CID 110823079
1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(1-propylsulfonylpiperidin-4-yl)urea
CID 86966897

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-(1-propylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 1-cycloheptyl-3-(1-propylsulfonylpiperidin-4-yl)urea (CID 86992837) is 1-cycloheptyl-3-(1-propylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 1-cycloheptyl-3-(1-propylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 1-cycloheptyl-3-(1-propylsulfonylpiperidin-4-yl)urea is CCCS(=O)(=O)N1CCC(NC(=O)NC2CCCCCC2)CC1.
What is the InChIKey of 1-cycloheptyl-3-(1-propylsulfonylpiperidin-4-yl)urea?
The InChIKey is LEBYYHIHEVWLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3S/c1-2-13-23(21,22)19-11-9-15(10-12-19)18-16(20)17-14-7-5-3-4-6-8-14/h14-15H,2-13H2,1H3,(H2,17,18,20).
What are the key properties of 1-cycloheptyl-3-(1-propylsulfonylpiperidin-4-yl)urea?
1-cycloheptyl-3-(1-propylsulfonylpiperidin-4-yl)urea has a molecular weight of 345.51 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-(1-propylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 86992837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).