1-[3-(3-chlorophenyl)cyclobutyl]-3-(3-methylsulfonylpropyl)urea

C15H21ClN2O3S — CID 75533947

IUPAC1-[3-(3-chlorophenyl)cyclobutyl]-3-(3-methylsulfonylpropyl)urea
SMILESCS(=O)(=O)CCCNC(=O)NC1CC(c2cccc(Cl)c2)C1
InChIInChI=1S/C15H21ClN2O3S/c1-22(20,21)7-3-6-17-15(19)18-14-9-12(10-14)11-4-2-5-13(16)8-11/h2,4-5,8,12,14H,3,6-7,9-10H2,1H3,(H2,17,18,19)
InChIKeyHIDLJIAWNIXDDY-UHFFFAOYSA-N
MW344.86 g/mol
LogP2.32
Rot. Bonds6

About 1-[3-(3-chlorophenyl)cyclobutyl]-3-(3-methylsulfonylpropyl)urea

1-[3-(3-chlorophenyl)cyclobutyl]-3-(3-methylsulfonylpropyl)urea (PubChem CID 75533947) has the molecular formula C15H21ClN2O3S and a molecular weight of 344.86 g/mol. Its IUPAC name is 1-[3-(3-chlorophenyl)cyclobutyl]-3-(3-methylsulfonylpropyl)urea.

Molecular Properties

Compound Name1-[3-(3-chlorophenyl)cyclobutyl]-3-(3-methylsulfonylpropyl)urea
PubChem CID75533947
Molecular FormulaC15H21ClN2O3S
Molecular Weight344.86 g/mol
Exact Mass344.10
IUPAC Name1-[3-(3-chlorophenyl)cyclobutyl]-3-(3-methylsulfonylpropyl)urea
SMILESCS(=O)(=O)CCCNC(=O)NC1CC(c2cccc(Cl)c2)C1
InChIInChI=1S/C15H21ClN2O3S/c1-22(20,21)7-3-6-17-15(19)18-14-9-12(10-14)11-4-2-5-13(16)8-11/h2,4-5,8,12,14H,3,6-7,9-10H2,1H3,(H2,17,18,19)
InChIKeyHIDLJIAWNIXDDY-UHFFFAOYSA-N
XLogP2.32
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chlorophenyl)cyclobutyl]-3-(3-methylsulfonylpropyl)urea?
The IUPAC name of 1-[3-(3-chlorophenyl)cyclobutyl]-3-(3-methylsulfonylpropyl)urea (CID 75533947) is 1-[3-(3-chlorophenyl)cyclobutyl]-3-(3-methylsulfonylpropyl)urea.
What is the SMILES notation for 1-[3-(3-chlorophenyl)cyclobutyl]-3-(3-methylsulfonylpropyl)urea?
The canonical SMILES for 1-[3-(3-chlorophenyl)cyclobutyl]-3-(3-methylsulfonylpropyl)urea is CS(=O)(=O)CCCNC(=O)NC1CC(c2cccc(Cl)c2)C1.
What is the InChIKey of 1-[3-(3-chlorophenyl)cyclobutyl]-3-(3-methylsulfonylpropyl)urea?
The InChIKey is HIDLJIAWNIXDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3S/c1-22(20,21)7-3-6-17-15(19)18-14-9-12(10-14)11-4-2-5-13(16)8-11/h2,4-5,8,12,14H,3,6-7,9-10H2,1H3,(H2,17,18,19).
What are the key properties of 1-[3-(3-chlorophenyl)cyclobutyl]-3-(3-methylsulfonylpropyl)urea?
1-[3-(3-chlorophenyl)cyclobutyl]-3-(3-methylsulfonylpropyl)urea has a molecular weight of 344.86 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chlorophenyl)cyclobutyl]-3-(3-methylsulfonylpropyl)urea is sourced from PubChem (CID 75533947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).