methyl 2-[4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate

C22H19BrFNO4S — CID 3407590

IUPACmethyl 2-[4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H19BrFNO4S/c1-29-22(26)14-16-6-10-19(11-7-16)25(15-17-4-2-3-5-21(17)24)30(27,28)20-12-8-18(23)9-13-20/h2-13H,14-15H2,1H3
InChIKeyUFZXCWBUTYSYAV-UHFFFAOYSA-N
MW492.37 g/mol
LogP4.70
Rot. Bonds7

About methyl 2-[4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate

methyl 2-[4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate (PubChem CID 3407590) has the molecular formula C22H19BrFNO4S and a molecular weight of 492.37 g/mol. Its IUPAC name is methyl 2-[4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate
PubChem CID3407590
Molecular FormulaC22H19BrFNO4S
Molecular Weight492.37 g/mol
Exact Mass491.02
IUPAC Namemethyl 2-[4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H19BrFNO4S/c1-29-22(26)14-16-6-10-19(11-7-16)25(15-17-4-2-3-5-21(17)24)30(27,28)20-12-8-18(23)9-13-20/h2-13H,14-15H2,1H3
InChIKeyUFZXCWBUTYSYAV-UHFFFAOYSA-N
XLogP4.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate (CID 3407590) is methyl 2-[4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate is COC(=O)Cc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of methyl 2-[4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate?
The InChIKey is UFZXCWBUTYSYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrFNO4S/c1-29-22(26)14-16-6-10-19(11-7-16)25(15-17-4-2-3-5-21(17)24)30(27,28)20-12-8-18(23)9-13-20/h2-13H,14-15H2,1H3.
What are the key properties of methyl 2-[4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate?
methyl 2-[4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate has a molecular weight of 492.37 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-bromophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate is sourced from PubChem (CID 3407590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).