ethyl 3-[(3-bromophenyl)-[4-(trifluoromethoxy)phenyl]sulfamoyl]propanoate

C18H17BrF3NO5S — CID 171593415

IUPACethyl 3-[(3-bromophenyl)-[4-(trifluoromethoxy)phenyl]sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)N(c1ccc(OC(F)(F)F)cc1)c1cccc(Br)c1
InChIInChI=1S/C18H17BrF3NO5S/c1-2-27-17(24)10-11-29(25,26)23(15-5-3-4-13(19)12-15)14-6-8-16(9-7-14)28-18(20,21)22/h3-9,12H,2,10-11H2,1H3
InChIKeyNAQMDVSVUYCLDQ-UHFFFAOYSA-N
MW496.30 g/mol
LogP4.77
Rot. Bonds8

About ethyl 3-[(3-bromophenyl)-[4-(trifluoromethoxy)phenyl]sulfamoyl]propanoate

ethyl 3-[(3-bromophenyl)-[4-(trifluoromethoxy)phenyl]sulfamoyl]propanoate (PubChem CID 171593415) has the molecular formula C18H17BrF3NO5S and a molecular weight of 496.30 g/mol. Its IUPAC name is ethyl 3-[(3-bromophenyl)-[4-(trifluoromethoxy)phenyl]sulfamoyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3-bromophenyl)-[4-(trifluoromethoxy)phenyl]sulfamoyl]propanoate
PubChem CID171593415
Molecular FormulaC18H17BrF3NO5S
Molecular Weight496.30 g/mol
Exact Mass495.00
IUPAC Nameethyl 3-[(3-bromophenyl)-[4-(trifluoromethoxy)phenyl]sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)N(c1ccc(OC(F)(F)F)cc1)c1cccc(Br)c1
InChIInChI=1S/C18H17BrF3NO5S/c1-2-27-17(24)10-11-29(25,26)23(15-5-3-4-13(19)12-15)14-6-8-16(9-7-14)28-18(20,21)22/h3-9,12H,2,10-11H2,1H3
InChIKeyNAQMDVSVUYCLDQ-UHFFFAOYSA-N
XLogP4.77
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.30
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-bromophenyl)-[4-(trifluoromethoxy)phenyl]sulfamoyl]propanoate?
The IUPAC name of ethyl 3-[(3-bromophenyl)-[4-(trifluoromethoxy)phenyl]sulfamoyl]propanoate (CID 171593415) is ethyl 3-[(3-bromophenyl)-[4-(trifluoromethoxy)phenyl]sulfamoyl]propanoate.
What is the SMILES notation for ethyl 3-[(3-bromophenyl)-[4-(trifluoromethoxy)phenyl]sulfamoyl]propanoate?
The canonical SMILES for ethyl 3-[(3-bromophenyl)-[4-(trifluoromethoxy)phenyl]sulfamoyl]propanoate is CCOC(=O)CCS(=O)(=O)N(c1ccc(OC(F)(F)F)cc1)c1cccc(Br)c1.
What is the InChIKey of ethyl 3-[(3-bromophenyl)-[4-(trifluoromethoxy)phenyl]sulfamoyl]propanoate?
The InChIKey is NAQMDVSVUYCLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF3NO5S/c1-2-27-17(24)10-11-29(25,26)23(15-5-3-4-13(19)12-15)14-6-8-16(9-7-14)28-18(20,21)22/h3-9,12H,2,10-11H2,1H3.
What are the key properties of ethyl 3-[(3-bromophenyl)-[4-(trifluoromethoxy)phenyl]sulfamoyl]propanoate?
ethyl 3-[(3-bromophenyl)-[4-(trifluoromethoxy)phenyl]sulfamoyl]propanoate has a molecular weight of 496.30 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-bromophenyl)-[4-(trifluoromethoxy)phenyl]sulfamoyl]propanoate is sourced from PubChem (CID 171593415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).