1-[4-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]butyl]-3-(2-pyridin-3-ylethyl)urea

C23H39N5O4S — CID 46183888

IUPAC1-[4-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]butyl]-3-(2-pyridin-3-ylethyl)urea
SMILESO=C(NCCCCS(=O)(=O)N(CCCN1CCOCC1)C1CCC1)NCCc1cccnc1
InChIInChI=1S/C23H39N5O4S/c29-23(26-12-9-21-6-4-10-24-20-21)25-11-1-2-19-33(30,31)28(22-7-3-8-22)14-5-13-27-15-17-32-18-16-27/h4,6,10,20,22H,1-3,5,7-9,11-19H2,(H2,25,26,29)
InChIKeyDBGLXAFBGCWJID-UHFFFAOYSA-N
MW481.66 g/mol
LogP1.61
Rot. Bonds14

About 1-[4-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]butyl]-3-(2-pyridin-3-ylethyl)urea

1-[4-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]butyl]-3-(2-pyridin-3-ylethyl)urea (PubChem CID 46183888) has the molecular formula C23H39N5O4S and a molecular weight of 481.66 g/mol. Its IUPAC name is 1-[4-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]butyl]-3-(2-pyridin-3-ylethyl)urea.

Molecular Properties

Compound Name1-[4-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]butyl]-3-(2-pyridin-3-ylethyl)urea
PubChem CID46183888
Molecular FormulaC23H39N5O4S
Molecular Weight481.66 g/mol
Exact Mass481.27
IUPAC Name1-[4-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]butyl]-3-(2-pyridin-3-ylethyl)urea
SMILESO=C(NCCCCS(=O)(=O)N(CCCN1CCOCC1)C1CCC1)NCCc1cccnc1
InChIInChI=1S/C23H39N5O4S/c29-23(26-12-9-21-6-4-10-24-20-21)25-11-1-2-19-33(30,31)28(22-7-3-8-22)14-5-13-27-15-17-32-18-16-27/h4,6,10,20,22H,1-3,5,7-9,11-19H2,(H2,25,26,29)
InChIKeyDBGLXAFBGCWJID-UHFFFAOYSA-N
XLogP1.61
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.66
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]butyl]-3-(2-pyridin-3-ylethyl)urea?
The IUPAC name of 1-[4-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]butyl]-3-(2-pyridin-3-ylethyl)urea (CID 46183888) is 1-[4-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]butyl]-3-(2-pyridin-3-ylethyl)urea.
What is the SMILES notation for 1-[4-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]butyl]-3-(2-pyridin-3-ylethyl)urea?
The canonical SMILES for 1-[4-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]butyl]-3-(2-pyridin-3-ylethyl)urea is O=C(NCCCCS(=O)(=O)N(CCCN1CCOCC1)C1CCC1)NCCc1cccnc1.
What is the InChIKey of 1-[4-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]butyl]-3-(2-pyridin-3-ylethyl)urea?
The InChIKey is DBGLXAFBGCWJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O4S/c29-23(26-12-9-21-6-4-10-24-20-21)25-11-1-2-19-33(30,31)28(22-7-3-8-22)14-5-13-27-15-17-32-18-16-27/h4,6,10,20,22H,1-3,5,7-9,11-19H2,(H2,25,26,29).
What are the key properties of 1-[4-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]butyl]-3-(2-pyridin-3-ylethyl)urea?
1-[4-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]butyl]-3-(2-pyridin-3-ylethyl)urea has a molecular weight of 481.66 g/mol, XLogP of 1.61, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]butyl]-3-(2-pyridin-3-ylethyl)urea is sourced from PubChem (CID 46183888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).