[4-[[5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carbonyl]sulfamoyl]phenyl] acetate

C15H13ClF3N3O5S — CID 139452941

IUPAC[4-[[5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carbonyl]sulfamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(S(=O)(=O)NC(=O)c2ncn(CCC(F)(F)F)c2Cl)cc1
InChIInChI=1S/C15H13ClF3N3O5S/c1-9(23)27-10-2-4-11(5-3-10)28(25,26)21-14(24)12-13(16)22(8-20-12)7-6-15(17,18)19/h2-5,8H,6-7H2,1H3,(H,21,24)
InChIKeySMSSIHPSKRBNRZ-UHFFFAOYSA-N
MW439.80 g/mol
LogP2.53
Rot. Bonds6

About [4-[[5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carbonyl]sulfamoyl]phenyl] acetate

[4-[[5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carbonyl]sulfamoyl]phenyl] acetate (PubChem CID 139452941) has the molecular formula C15H13ClF3N3O5S and a molecular weight of 439.80 g/mol. Its IUPAC name is [4-[[5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carbonyl]sulfamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carbonyl]sulfamoyl]phenyl] acetate
PubChem CID139452941
Molecular FormulaC15H13ClF3N3O5S
Molecular Weight439.80 g/mol
Exact Mass439.02
IUPAC Name[4-[[5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carbonyl]sulfamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(S(=O)(=O)NC(=O)c2ncn(CCC(F)(F)F)c2Cl)cc1
InChIInChI=1S/C15H13ClF3N3O5S/c1-9(23)27-10-2-4-11(5-3-10)28(25,26)21-14(24)12-13(16)22(8-20-12)7-6-15(17,18)19/h2-5,8H,6-7H2,1H3,(H,21,24)
InChIKeySMSSIHPSKRBNRZ-UHFFFAOYSA-N
XLogP2.53
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.80
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carbonyl]sulfamoyl]phenyl] acetate?
The IUPAC name of [4-[[5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carbonyl]sulfamoyl]phenyl] acetate (CID 139452941) is [4-[[5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carbonyl]sulfamoyl]phenyl] acetate.
What is the SMILES notation for [4-[[5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carbonyl]sulfamoyl]phenyl] acetate?
The canonical SMILES for [4-[[5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carbonyl]sulfamoyl]phenyl] acetate is CC(=O)Oc1ccc(S(=O)(=O)NC(=O)c2ncn(CCC(F)(F)F)c2Cl)cc1.
What is the InChIKey of [4-[[5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carbonyl]sulfamoyl]phenyl] acetate?
The InChIKey is SMSSIHPSKRBNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N3O5S/c1-9(23)27-10-2-4-11(5-3-10)28(25,26)21-14(24)12-13(16)22(8-20-12)7-6-15(17,18)19/h2-5,8H,6-7H2,1H3,(H,21,24).
What are the key properties of [4-[[5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carbonyl]sulfamoyl]phenyl] acetate?
[4-[[5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carbonyl]sulfamoyl]phenyl] acetate has a molecular weight of 439.80 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-chloro-1-(3,3,3-trifluoropropyl)imidazole-4-carbonyl]sulfamoyl]phenyl] acetate is sourced from PubChem (CID 139452941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).