1-(5-morpholin-4-ylsulfonyl-2-thiophen-3-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea

C22H20F3N3O4S2 — CID 90100421

IUPAC1-(5-morpholin-4-ylsulfonyl-2-thiophen-3-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1-c1ccsc1
InChIInChI=1S/C22H20F3N3O4S2/c23-22(24,25)16-2-1-3-17(12-16)26-21(29)27-20-13-18(4-5-19(20)15-6-11-33-14-15)34(30,31)28-7-9-32-10-8-28/h1-6,11-14H,7-10H2,(H2,26,27,29)
InChIKeyIHRMSNHBTHHOOP-UHFFFAOYSA-N
MW511.55 g/mol
LogP5.10
Rot. Bonds5

About 1-(5-morpholin-4-ylsulfonyl-2-thiophen-3-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea

1-(5-morpholin-4-ylsulfonyl-2-thiophen-3-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 90100421) has the molecular formula C22H20F3N3O4S2 and a molecular weight of 511.55 g/mol. Its IUPAC name is 1-(5-morpholin-4-ylsulfonyl-2-thiophen-3-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-morpholin-4-ylsulfonyl-2-thiophen-3-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID90100421
Molecular FormulaC22H20F3N3O4S2
Molecular Weight511.55 g/mol
Exact Mass511.08
IUPAC Name1-(5-morpholin-4-ylsulfonyl-2-thiophen-3-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1-c1ccsc1
InChIInChI=1S/C22H20F3N3O4S2/c23-22(24,25)16-2-1-3-17(12-16)26-21(29)27-20-13-18(4-5-19(20)15-6-11-33-14-15)34(30,31)28-7-9-32-10-8-28/h1-6,11-14H,7-10H2,(H2,26,27,29)
InChIKeyIHRMSNHBTHHOOP-UHFFFAOYSA-N
XLogP5.10
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.55
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-morpholin-4-ylsulfonyl-2-thiophen-3-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(5-morpholin-4-ylsulfonyl-2-thiophen-3-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 90100421) is 1-(5-morpholin-4-ylsulfonyl-2-thiophen-3-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(5-morpholin-4-ylsulfonyl-2-thiophen-3-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(5-morpholin-4-ylsulfonyl-2-thiophen-3-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1-c1ccsc1.
What is the InChIKey of 1-(5-morpholin-4-ylsulfonyl-2-thiophen-3-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is IHRMSNHBTHHOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4S2/c23-22(24,25)16-2-1-3-17(12-16)26-21(29)27-20-13-18(4-5-19(20)15-6-11-33-14-15)34(30,31)28-7-9-32-10-8-28/h1-6,11-14H,7-10H2,(H2,26,27,29).
What are the key properties of 1-(5-morpholin-4-ylsulfonyl-2-thiophen-3-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(5-morpholin-4-ylsulfonyl-2-thiophen-3-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 511.55 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-morpholin-4-ylsulfonyl-2-thiophen-3-ylphenyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90100421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).