1-(3,3-diphenylpropyl)-3-[1-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]sulfanylethenyl]-1-(2-morpholin-4-ylethyl)urea

C34H41N3O4S2 — CID 66612911

IUPAC1-(3,3-diphenylpropyl)-3-[1-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]sulfanylethenyl]-1-(2-morpholin-4-ylethyl)urea
SMILESC=C(NC(=O)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1)S/C=C(\C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C34H41N3O4S2/c1-27(29-14-16-32(17-15-29)43(3,39)40)26-42-28(2)35-34(38)37(21-20-36-22-24-41-25-23-36)19-18-33(30-10-6-4-7-11-30)31-12-8-5-9-13-31/h4-17,26,33H,2,18-25H2,1,3H3,(H,35,38)/b27-26+
InChIKeyRNJFUXJWLCJAKD-CYYJNZCTSA-N
MW619.85 g/mol
LogP6.22
Rot. Bonds13

About 1-(3,3-diphenylpropyl)-3-[1-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]sulfanylethenyl]-1-(2-morpholin-4-ylethyl)urea

1-(3,3-diphenylpropyl)-3-[1-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]sulfanylethenyl]-1-(2-morpholin-4-ylethyl)urea (PubChem CID 66612911) has the molecular formula C34H41N3O4S2 and a molecular weight of 619.85 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-3-[1-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]sulfanylethenyl]-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-(3,3-diphenylpropyl)-3-[1-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]sulfanylethenyl]-1-(2-morpholin-4-ylethyl)urea
PubChem CID66612911
Molecular FormulaC34H41N3O4S2
Molecular Weight619.85 g/mol
Exact Mass619.25
IUPAC Name1-(3,3-diphenylpropyl)-3-[1-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]sulfanylethenyl]-1-(2-morpholin-4-ylethyl)urea
SMILESC=C(NC(=O)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1)S/C=C(\C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C34H41N3O4S2/c1-27(29-14-16-32(17-15-29)43(3,39)40)26-42-28(2)35-34(38)37(21-20-36-22-24-41-25-23-36)19-18-33(30-10-6-4-7-11-30)31-12-8-5-9-13-31/h4-17,26,33H,2,18-25H2,1,3H3,(H,35,38)/b27-26+
InChIKeyRNJFUXJWLCJAKD-CYYJNZCTSA-N
XLogP6.22
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.85
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylpropyl)-3-[1-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]sulfanylethenyl]-1-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-(3,3-diphenylpropyl)-3-[1-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]sulfanylethenyl]-1-(2-morpholin-4-ylethyl)urea (CID 66612911) is 1-(3,3-diphenylpropyl)-3-[1-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]sulfanylethenyl]-1-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-(3,3-diphenylpropyl)-3-[1-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]sulfanylethenyl]-1-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-(3,3-diphenylpropyl)-3-[1-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]sulfanylethenyl]-1-(2-morpholin-4-ylethyl)urea is C=C(NC(=O)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1)S/C=C(\C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(3,3-diphenylpropyl)-3-[1-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]sulfanylethenyl]-1-(2-morpholin-4-ylethyl)urea?
The InChIKey is RNJFUXJWLCJAKD-CYYJNZCTSA-N. The full InChI is InChI=1S/C34H41N3O4S2/c1-27(29-14-16-32(17-15-29)43(3,39)40)26-42-28(2)35-34(38)37(21-20-36-22-24-41-25-23-36)19-18-33(30-10-6-4-7-11-30)31-12-8-5-9-13-31/h4-17,26,33H,2,18-25H2,1,3H3,(H,35,38)/b27-26+.
What are the key properties of 1-(3,3-diphenylpropyl)-3-[1-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]sulfanylethenyl]-1-(2-morpholin-4-ylethyl)urea?
1-(3,3-diphenylpropyl)-3-[1-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]sulfanylethenyl]-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 619.85 g/mol, XLogP of 6.22, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diphenylpropyl)-3-[1-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]sulfanylethenyl]-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 66612911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).