1-(3,3-diphenylpropyl)-3-(3-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)urea

C29H35N3O4S — CID 16737653

IUPAC1-(3,3-diphenylpropyl)-3-(3-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)urea
SMILESCS(=O)(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIInChI=1S/C29H35N3O4S/c1-37(34,35)27-14-8-13-26(23-27)30-29(33)32(18-17-31-19-21-36-22-20-31)16-15-28(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-14,23,28H,15-22H2,1H3,(H,30,33)
InChIKeyUSGPXHARZWSQFQ-UHFFFAOYSA-N
MW521.68 g/mol
LogP4.48
Rot. Bonds10

About 1-(3,3-diphenylpropyl)-3-(3-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)urea

1-(3,3-diphenylpropyl)-3-(3-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)urea (PubChem CID 16737653) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-3-(3-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-(3,3-diphenylpropyl)-3-(3-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)urea
PubChem CID16737653
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC Name1-(3,3-diphenylpropyl)-3-(3-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)urea
SMILESCS(=O)(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIInChI=1S/C29H35N3O4S/c1-37(34,35)27-14-8-13-26(23-27)30-29(33)32(18-17-31-19-21-36-22-20-31)16-15-28(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-14,23,28H,15-22H2,1H3,(H,30,33)
InChIKeyUSGPXHARZWSQFQ-UHFFFAOYSA-N
XLogP4.48
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylpropyl)-3-(3-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-(3,3-diphenylpropyl)-3-(3-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)urea (CID 16737653) is 1-(3,3-diphenylpropyl)-3-(3-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-(3,3-diphenylpropyl)-3-(3-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-(3,3-diphenylpropyl)-3-(3-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)urea is CS(=O)(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1.
What is the InChIKey of 1-(3,3-diphenylpropyl)-3-(3-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)urea?
The InChIKey is USGPXHARZWSQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-37(34,35)27-14-8-13-26(23-27)30-29(33)32(18-17-31-19-21-36-22-20-31)16-15-28(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-14,23,28H,15-22H2,1H3,(H,30,33).
What are the key properties of 1-(3,3-diphenylpropyl)-3-(3-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)urea?
1-(3,3-diphenylpropyl)-3-(3-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 521.68 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diphenylpropyl)-3-(3-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 16737653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).