1-(1-ethylsulfonylpiperidin-4-yl)-3-(4-phenylbutyl)urea

C18H29N3O3S — CID 36520658

IUPAC1-(1-ethylsulfonylpiperidin-4-yl)-3-(4-phenylbutyl)urea
SMILESCCS(=O)(=O)N1CCC(NC(=O)NCCCCc2ccccc2)CC1
InChIInChI=1S/C18H29N3O3S/c1-2-25(23,24)21-14-11-17(12-15-21)20-18(22)19-13-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,17H,2,6-7,10-15H2,1H3,(H2,19,20,22)
InChIKeyFSORJOPFLXGLPY-UHFFFAOYSA-N
MW367.52 g/mol
LogP2.12
Rot. Bonds8

About 1-(1-ethylsulfonylpiperidin-4-yl)-3-(4-phenylbutyl)urea

1-(1-ethylsulfonylpiperidin-4-yl)-3-(4-phenylbutyl)urea (PubChem CID 36520658) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is 1-(1-ethylsulfonylpiperidin-4-yl)-3-(4-phenylbutyl)urea.

Molecular Properties

Compound Name1-(1-ethylsulfonylpiperidin-4-yl)-3-(4-phenylbutyl)urea
PubChem CID36520658
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Name1-(1-ethylsulfonylpiperidin-4-yl)-3-(4-phenylbutyl)urea
SMILESCCS(=O)(=O)N1CCC(NC(=O)NCCCCc2ccccc2)CC1
InChIInChI=1S/C18H29N3O3S/c1-2-25(23,24)21-14-11-17(12-15-21)20-18(22)19-13-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,17H,2,6-7,10-15H2,1H3,(H2,19,20,22)
InChIKeyFSORJOPFLXGLPY-UHFFFAOYSA-N
XLogP2.12
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(1-ethylsulfonylpiperidin-4-yl)urea
CID 32525222
1-cyclopropyl-3-(4-phenylbutyl)urea
CID 108887631
N-(1-ethylsulfonylpiperidin-4-yl)-3-phenylpropanamide
CID 33220250
1-(oxan-4-yl)-3-(4-phenylbutyl)urea
CID 118398503
1-(1-methylpiperidin-4-yl)-3-(2-phenylethyl)urea
CID 11499904
N-(1-butylsulfonylpiperidin-4-yl)-3-phenylpropanamide
CID 108561858
1-(3-phenylpropyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
CID 47065812
1-[3-(benzenesulfonyl)propyl]-3-(1-benzylpiperidin-4-yl)urea
CID 60592524
1-(1-benzylsulfonylpiperidin-4-yl)-3-propan-2-ylurea
CID 110823299
1-(3,3-diphenylpropyl)-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 31989348
1-(1-acetylpiperidin-4-yl)-3-[3-(4-hydroxyphenyl)propyl]urea
CID 69241812
1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-phenylbutyl)urea
CID 108876718

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylsulfonylpiperidin-4-yl)-3-(4-phenylbutyl)urea?
The IUPAC name of 1-(1-ethylsulfonylpiperidin-4-yl)-3-(4-phenylbutyl)urea (CID 36520658) is 1-(1-ethylsulfonylpiperidin-4-yl)-3-(4-phenylbutyl)urea.
What is the SMILES notation for 1-(1-ethylsulfonylpiperidin-4-yl)-3-(4-phenylbutyl)urea?
The canonical SMILES for 1-(1-ethylsulfonylpiperidin-4-yl)-3-(4-phenylbutyl)urea is CCS(=O)(=O)N1CCC(NC(=O)NCCCCc2ccccc2)CC1.
What is the InChIKey of 1-(1-ethylsulfonylpiperidin-4-yl)-3-(4-phenylbutyl)urea?
The InChIKey is FSORJOPFLXGLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-2-25(23,24)21-14-11-17(12-15-21)20-18(22)19-13-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,17H,2,6-7,10-15H2,1H3,(H2,19,20,22).
What are the key properties of 1-(1-ethylsulfonylpiperidin-4-yl)-3-(4-phenylbutyl)urea?
1-(1-ethylsulfonylpiperidin-4-yl)-3-(4-phenylbutyl)urea has a molecular weight of 367.52 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylsulfonylpiperidin-4-yl)-3-(4-phenylbutyl)urea is sourced from PubChem (CID 36520658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).