ethyl 3-[(4-bromophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]propanoate

C18H19BrFNO4S — CID 4581291

IUPACethyl 3-[(4-bromophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H19BrFNO4S/c1-2-25-18(22)11-12-21(13-14-3-7-16(20)8-4-14)26(23,24)17-9-5-15(19)6-10-17/h3-10H,2,11-13H2,1H3
InChIKeySKNHZANZRADJAU-UHFFFAOYSA-N
MW444.32 g/mol
LogP3.73
Rot. Bonds8

About ethyl 3-[(4-bromophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]propanoate

ethyl 3-[(4-bromophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]propanoate (PubChem CID 4581291) has the molecular formula C18H19BrFNO4S and a molecular weight of 444.32 g/mol. Its IUPAC name is ethyl 3-[(4-bromophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-bromophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]propanoate
PubChem CID4581291
Molecular FormulaC18H19BrFNO4S
Molecular Weight444.32 g/mol
Exact Mass443.02
IUPAC Nameethyl 3-[(4-bromophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H19BrFNO4S/c1-2-25-18(22)11-12-21(13-14-3-7-16(20)8-4-14)26(23,24)17-9-5-15(19)6-10-17/h3-10H,2,11-13H2,1H3
InChIKeySKNHZANZRADJAU-UHFFFAOYSA-N
XLogP3.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-bromophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]propanoate?
The IUPAC name of ethyl 3-[(4-bromophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]propanoate (CID 4581291) is ethyl 3-[(4-bromophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[(4-bromophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]propanoate?
The canonical SMILES for ethyl 3-[(4-bromophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]propanoate is CCOC(=O)CCN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 3-[(4-bromophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]propanoate?
The InChIKey is SKNHZANZRADJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFNO4S/c1-2-25-18(22)11-12-21(13-14-3-7-16(20)8-4-14)26(23,24)17-9-5-15(19)6-10-17/h3-10H,2,11-13H2,1H3.
What are the key properties of ethyl 3-[(4-bromophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]propanoate?
ethyl 3-[(4-bromophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]propanoate has a molecular weight of 444.32 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-bromophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]propanoate is sourced from PubChem (CID 4581291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).