1-[3-(3-morpholin-4-ylpropylsulfonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C21H24F3N3O4S — CID 46889226

IUPAC1-[3-(3-morpholin-4-ylpropylsulfonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(S(=O)(=O)CCCN2CCOCC2)c1
InChIInChI=1S/C21H24F3N3O4S/c22-21(23,24)16-5-7-17(8-6-16)25-20(28)26-18-3-1-4-19(15-18)32(29,30)14-2-9-27-10-12-31-13-11-27/h1,3-8,15H,2,9-14H2,(H2,25,26,28)
InChIKeyGASNZYSEKUMVMS-UHFFFAOYSA-N
MW471.50 g/mol
LogP3.85
Rot. Bonds7

About 1-[3-(3-morpholin-4-ylpropylsulfonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-(3-morpholin-4-ylpropylsulfonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 46889226) has the molecular formula C21H24F3N3O4S and a molecular weight of 471.50 g/mol. Its IUPAC name is 1-[3-(3-morpholin-4-ylpropylsulfonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(3-morpholin-4-ylpropylsulfonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID46889226
Molecular FormulaC21H24F3N3O4S
Molecular Weight471.50 g/mol
Exact Mass471.14
IUPAC Name1-[3-(3-morpholin-4-ylpropylsulfonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(S(=O)(=O)CCCN2CCOCC2)c1
InChIInChI=1S/C21H24F3N3O4S/c22-21(23,24)16-5-7-17(8-6-16)25-20(28)26-18-3-1-4-19(15-18)32(29,30)14-2-9-27-10-12-31-13-11-27/h1,3-8,15H,2,9-14H2,(H2,25,26,28)
InChIKeyGASNZYSEKUMVMS-UHFFFAOYSA-N
XLogP3.85
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-morpholin-4-ylpropylsulfonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(3-morpholin-4-ylpropylsulfonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 46889226) is 1-[3-(3-morpholin-4-ylpropylsulfonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(3-morpholin-4-ylpropylsulfonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(3-morpholin-4-ylpropylsulfonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(S(=O)(=O)CCCN2CCOCC2)c1.
What is the InChIKey of 1-[3-(3-morpholin-4-ylpropylsulfonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is GASNZYSEKUMVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O4S/c22-21(23,24)16-5-7-17(8-6-16)25-20(28)26-18-3-1-4-19(15-18)32(29,30)14-2-9-27-10-12-31-13-11-27/h1,3-8,15H,2,9-14H2,(H2,25,26,28).
What are the key properties of 1-[3-(3-morpholin-4-ylpropylsulfonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-(3-morpholin-4-ylpropylsulfonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 471.50 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-morpholin-4-ylpropylsulfonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 46889226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).