methyl 3-bromo-6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylmethyl]-2-hydroxybenzoate

C22H25BrFNO5S — CID 66693503

IUPACmethyl 3-bromo-6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylmethyl]-2-hydroxybenzoate
SMILESCCN(CC)C/C=C\c1cc(F)ccc1S(=O)(=O)Cc1ccc(Br)c(O)c1C(=O)OC
InChIInChI=1S/C22H25BrFNO5S/c1-4-25(5-2)12-6-7-15-13-17(24)9-11-19(15)31(28,29)14-16-8-10-18(23)21(26)20(16)22(27)30-3/h6-11,13,26H,4-5,12,14H2,1-3H3/b7-6-
InChIKeyGLEYXDQNXXVNEB-SREVYHEPSA-N
MW514.41 g/mol
LogP4.41
Rot. Bonds9

About methyl 3-bromo-6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylmethyl]-2-hydroxybenzoate

methyl 3-bromo-6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylmethyl]-2-hydroxybenzoate (PubChem CID 66693503) has the molecular formula C22H25BrFNO5S and a molecular weight of 514.41 g/mol. Its IUPAC name is methyl 3-bromo-6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylmethyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylmethyl]-2-hydroxybenzoate
PubChem CID66693503
Molecular FormulaC22H25BrFNO5S
Molecular Weight514.41 g/mol
Exact Mass513.06
IUPAC Namemethyl 3-bromo-6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylmethyl]-2-hydroxybenzoate
SMILESCCN(CC)C/C=C\c1cc(F)ccc1S(=O)(=O)Cc1ccc(Br)c(O)c1C(=O)OC
InChIInChI=1S/C22H25BrFNO5S/c1-4-25(5-2)12-6-7-15-13-17(24)9-11-19(15)31(28,29)14-16-8-10-18(23)21(26)20(16)22(27)30-3/h6-11,13,26H,4-5,12,14H2,1-3H3/b7-6-
InChIKeyGLEYXDQNXXVNEB-SREVYHEPSA-N
XLogP4.41
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-bromo-6-[(2-bromo-4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate
CID 66685956
6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid
CID 23647784
methyl (3aS,9bS)-7-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylate
CID 89182889
methyl 5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-7b-methyl-1a,2-dihydro-1H-cyclopropa[c]chromene-4-carboxylate
CID 86713296
methyl 7-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-4-fluoro-4H-furo[2,3-c]chromene-6-carboxylate
CID 66692972
methyl (3aR,9bR)-5-acetyl-7-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]quinoline-6-carboxylate
CID 86713243
2-[[2-[3-(diethylamino)prop-1-enyl]phenyl]sulfonylmethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 123953417
(1aR,7bS)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470743
(Z)-N,N-diethyl-3-(5-fluoro-2-methylphenyl)prop-2-en-1-amine
CID 129084153
CID 89159087
CID 89159087
[6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-5-yl] hydrogen carbonate
CID 118289782
7-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-4-oxo-5H-furo[2,3-c]quinoline-6-carboxylic acid
CID 56656346

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylmethyl]-2-hydroxybenzoate?
The IUPAC name of methyl 3-bromo-6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylmethyl]-2-hydroxybenzoate (CID 66693503) is methyl 3-bromo-6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylmethyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 3-bromo-6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylmethyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 3-bromo-6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylmethyl]-2-hydroxybenzoate is CCN(CC)C/C=C\c1cc(F)ccc1S(=O)(=O)Cc1ccc(Br)c(O)c1C(=O)OC.
What is the InChIKey of methyl 3-bromo-6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylmethyl]-2-hydroxybenzoate?
The InChIKey is GLEYXDQNXXVNEB-SREVYHEPSA-N. The full InChI is InChI=1S/C22H25BrFNO5S/c1-4-25(5-2)12-6-7-15-13-17(24)9-11-19(15)31(28,29)14-16-8-10-18(23)21(26)20(16)22(27)30-3/h6-11,13,26H,4-5,12,14H2,1-3H3/b7-6-.
What are the key properties of methyl 3-bromo-6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylmethyl]-2-hydroxybenzoate?
methyl 3-bromo-6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylmethyl]-2-hydroxybenzoate has a molecular weight of 514.41 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylmethyl]-2-hydroxybenzoate is sourced from PubChem (CID 66693503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).