1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)urea

C12H13ClF3N3O4S — CID 108865924

IUPAC1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)urea
SMILESO=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)NC(F)(F)F
InChIInChI=1S/C12H13ClF3N3O4S/c13-9-2-1-8(24(21,22)19-3-5-23-6-4-19)7-10(9)17-11(20)18-12(14,15)16/h1-2,7H,3-6H2,(H2,17,18,20)
InChIKeyXSQPNBMTDUELIF-UHFFFAOYSA-N
MW387.77 g/mol
LogP2.00
Rot. Bonds3

About 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)urea

1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)urea (PubChem CID 108865924) has the molecular formula C12H13ClF3N3O4S and a molecular weight of 387.77 g/mol. Its IUPAC name is 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)urea.

Molecular Properties

Compound Name1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)urea
PubChem CID108865924
Molecular FormulaC12H13ClF3N3O4S
Molecular Weight387.77 g/mol
Exact Mass387.03
IUPAC Name1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)urea
SMILESO=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)NC(F)(F)F
InChIInChI=1S/C12H13ClF3N3O4S/c13-9-2-1-8(24(21,22)19-3-5-23-6-4-19)7-10(9)17-11(20)18-12(14,15)16/h1-2,7H,3-6H2,(H2,17,18,20)
InChIKeyXSQPNBMTDUELIF-UHFFFAOYSA-N
XLogP2.00
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.77
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)urea?
The IUPAC name of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)urea (CID 108865924) is 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)urea.
What is the SMILES notation for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)urea?
The canonical SMILES for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)urea is O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)NC(F)(F)F.
What is the InChIKey of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)urea?
The InChIKey is XSQPNBMTDUELIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N3O4S/c13-9-2-1-8(24(21,22)19-3-5-23-6-4-19)7-10(9)17-11(20)18-12(14,15)16/h1-2,7H,3-6H2,(H2,17,18,20).
What are the key properties of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)urea?
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)urea has a molecular weight of 387.77 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)urea is sourced from PubChem (CID 108865924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).