methyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-propylamino]acetate

C12H15BrFNO4S — CID 116528004

IUPACmethyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNO4S/c1-3-6-15(8-12(16)19-2)20(17,18)11-5-4-9(13)7-10(11)14/h4-5,7H,3,6,8H2,1-2H3
InChIKeyKFMOKRMFBKTKFP-UHFFFAOYSA-N
MW368.22 g/mol
LogP2.16
Rot. Bonds6

About methyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-propylamino]acetate

methyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-propylamino]acetate (PubChem CID 116528004) has the molecular formula C12H15BrFNO4S and a molecular weight of 368.22 g/mol. Its IUPAC name is methyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-propylamino]acetate
PubChem CID116528004
Molecular FormulaC12H15BrFNO4S
Molecular Weight368.22 g/mol
Exact Mass366.99
IUPAC Namemethyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNO4S/c1-3-6-15(8-12(16)19-2)20(17,18)11-5-4-9(13)7-10(11)14/h4-5,7H,3,6,8H2,1-2H3
InChIKeyKFMOKRMFBKTKFP-UHFFFAOYSA-N
XLogP2.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(5-amino-3-fluoro-2-methylphenyl)sulfonyl-propylamino]acetate
CID 79899489
2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]acetamide
CID 103103881
methyl 2-[(2-bromo-4-fluorophenyl)sulfonyl-ethylamino]acetate
CID 61384576
methyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-propylamino]acetate
CID 107326909
4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide
CID 102995921
methyl 2-[(2-methoxy-5-methylphenyl)sulfonyl-propylamino]acetate
CID 61072284
methyl 2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl-propylamino]acetate
CID 55905067
methyl 2-[ethyl-(2-fluorophenyl)sulfonylamino]acetate
CID 61384024
2-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 116528263
ethyl 2-[(2,5-difluorophenyl)sulfonyl-propylamino]acetate
CID 61008684
4-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzenesulfonamide
CID 116527494
5-bromo-2-methoxy-N,N-dipropylbenzenesulfonamide
CID 7749525

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-propylamino]acetate?
The IUPAC name of methyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-propylamino]acetate (CID 116528004) is methyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-propylamino]acetate.
What is the SMILES notation for methyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-propylamino]acetate?
The canonical SMILES for methyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-propylamino]acetate is CCCN(CC(=O)OC)S(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of methyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-propylamino]acetate?
The InChIKey is KFMOKRMFBKTKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO4S/c1-3-6-15(8-12(16)19-2)20(17,18)11-5-4-9(13)7-10(11)14/h4-5,7H,3,6,8H2,1-2H3.
What are the key properties of methyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-propylamino]acetate?
methyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-propylamino]acetate has a molecular weight of 368.22 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-propylamino]acetate is sourced from PubChem (CID 116528004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).