1-[2-[3-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-(3-methylsulfonylphenyl)urea

C24H30ClN3O3S — CID 23542374

IUPAC1-[2-[3-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-(3-methylsulfonylphenyl)urea
SMILESCS(=O)(=O)c1cccc(NC(=O)NCCN2C3CCC2CC(Cc2ccc(Cl)cc2)C3)c1
InChIInChI=1S/C24H30ClN3O3S/c1-32(30,31)23-4-2-3-20(16-23)27-24(29)26-11-12-28-21-9-10-22(28)15-18(14-21)13-17-5-7-19(25)8-6-17/h2-8,16,18,21-22H,9-15H2,1H3,(H2,26,27,29)
InChIKeyQTURRFWPERWYIX-UHFFFAOYSA-N
MW476.04 g/mol
LogP4.35
Rot. Bonds7

About 1-[2-[3-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-(3-methylsulfonylphenyl)urea

1-[2-[3-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-(3-methylsulfonylphenyl)urea (PubChem CID 23542374) has the molecular formula C24H30ClN3O3S and a molecular weight of 476.04 g/mol. Its IUPAC name is 1-[2-[3-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-(3-methylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-[2-[3-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-(3-methylsulfonylphenyl)urea
PubChem CID23542374
Molecular FormulaC24H30ClN3O3S
Molecular Weight476.04 g/mol
Exact Mass475.17
IUPAC Name1-[2-[3-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-(3-methylsulfonylphenyl)urea
SMILESCS(=O)(=O)c1cccc(NC(=O)NCCN2C3CCC2CC(Cc2ccc(Cl)cc2)C3)c1
InChIInChI=1S/C24H30ClN3O3S/c1-32(30,31)23-4-2-3-20(16-23)27-24(29)26-11-12-28-21-9-10-22(28)15-18(14-21)13-17-5-7-19(25)8-6-17/h2-8,16,18,21-22H,9-15H2,1H3,(H2,26,27,29)
InChIKeyQTURRFWPERWYIX-UHFFFAOYSA-N
XLogP4.35
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.04
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-[3-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-(3-methylsulfonylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-(3-methylsulfonylphenyl)urea?
The IUPAC name of 1-[2-[3-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-(3-methylsulfonylphenyl)urea (CID 23542374) is 1-[2-[3-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-(3-methylsulfonylphenyl)urea.
What is the SMILES notation for 1-[2-[3-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-(3-methylsulfonylphenyl)urea?
The canonical SMILES for 1-[2-[3-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-(3-methylsulfonylphenyl)urea is CS(=O)(=O)c1cccc(NC(=O)NCCN2C3CCC2CC(Cc2ccc(Cl)cc2)C3)c1.
What is the InChIKey of 1-[2-[3-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-(3-methylsulfonylphenyl)urea?
The InChIKey is QTURRFWPERWYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O3S/c1-32(30,31)23-4-2-3-20(16-23)27-24(29)26-11-12-28-21-9-10-22(28)15-18(14-21)13-17-5-7-19(25)8-6-17/h2-8,16,18,21-22H,9-15H2,1H3,(H2,26,27,29).
What are the key properties of 1-[2-[3-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-(3-methylsulfonylphenyl)urea?
1-[2-[3-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-(3-methylsulfonylphenyl)urea has a molecular weight of 476.04 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-(3-methylsulfonylphenyl)urea is sourced from PubChem (CID 23542374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).