methyl 3-(3-bromophenyl)-3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate

C16H14BrClFNO4S — CID 60602682

IUPACmethyl 3-(3-bromophenyl)-3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
SMILESCOC(=O)CC(NS(=O)(=O)c1ccc(F)c(Cl)c1)c1cccc(Br)c1
InChIInChI=1S/C16H14BrClFNO4S/c1-24-16(21)9-15(10-3-2-4-11(17)7-10)20-25(22,23)12-5-6-14(19)13(18)8-12/h2-8,15,20H,9H2,1H3
InChIKeyDJJXBGWNSXNWBT-UHFFFAOYSA-N
MW450.71 g/mol
LogP3.82
Rot. Bonds6

About methyl 3-(3-bromophenyl)-3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate

methyl 3-(3-bromophenyl)-3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate (PubChem CID 60602682) has the molecular formula C16H14BrClFNO4S and a molecular weight of 450.71 g/mol. Its IUPAC name is methyl 3-(3-bromophenyl)-3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3-bromophenyl)-3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
PubChem CID60602682
Molecular FormulaC16H14BrClFNO4S
Molecular Weight450.71 g/mol
Exact Mass448.95
IUPAC Namemethyl 3-(3-bromophenyl)-3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
SMILESCOC(=O)CC(NS(=O)(=O)c1ccc(F)c(Cl)c1)c1cccc(Br)c1
InChIInChI=1S/C16H14BrClFNO4S/c1-24-16(21)9-15(10-3-2-4-11(17)7-10)20-25(22,23)12-5-6-14(19)13(18)8-12/h2-8,15,20H,9H2,1H3
InChIKeyDJJXBGWNSXNWBT-UHFFFAOYSA-N
XLogP3.82
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.71
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate
CID 50739470
ethyl 3-[(3,4-difluorophenyl)sulfonylamino]-3-(3-methoxyphenyl)propanoate
CID 55914953
N-[(1R)-1-(3-bromophenyl)ethyl]-3-chloro-4-methoxybenzenesulfonamide
CID 28560380
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoate
CID 40917742
methyl 3-(4-bromophenyl)-3-[(3,4-diethoxyphenyl)sulfonylamino]propanoate
CID 55434640
methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3673321
methyl 3-(4-bromophenyl)-3-(pyridin-3-ylsulfonylamino)propanoate
CID 60548931
3-chloro-4-fluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 5184702
methyl 3-(4-chlorophenyl)-3-[[2-chloro-5-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
CID 55439490
2-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-phenylacetamide
CID 51291589
methyl (3R)-3-(3-bromophenyl)-3-[(6-chloro-1H-indole-2-carbonyl)amino]propanoate
CID 166373423
methyl 3-(3-bromophenyl)-3-phenylpropanoate
CID 166079744

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromophenyl)-3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-(3-bromophenyl)-3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate (CID 60602682) is methyl 3-(3-bromophenyl)-3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-(3-bromophenyl)-3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-(3-bromophenyl)-3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate is COC(=O)CC(NS(=O)(=O)c1ccc(F)c(Cl)c1)c1cccc(Br)c1.
What is the InChIKey of methyl 3-(3-bromophenyl)-3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate?
The InChIKey is DJJXBGWNSXNWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClFNO4S/c1-24-16(21)9-15(10-3-2-4-11(17)7-10)20-25(22,23)12-5-6-14(19)13(18)8-12/h2-8,15,20H,9H2,1H3.
What are the key properties of methyl 3-(3-bromophenyl)-3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate?
methyl 3-(3-bromophenyl)-3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate has a molecular weight of 450.71 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromophenyl)-3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 60602682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).