methyl 2-[4-[(3-bromophenyl)methylamino]phenyl]sulfonylacetate

C16H16BrNO4S — CID 118910720

IUPACmethyl 2-[4-[(3-bromophenyl)methylamino]phenyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1ccc(NCc2cccc(Br)c2)cc1
InChIInChI=1S/C16H16BrNO4S/c1-22-16(19)11-23(20,21)15-7-5-14(6-8-15)18-10-12-3-2-4-13(17)9-12/h2-9,18H,10-11H2,1H3
InChIKeyKMMQXVRTGSRUCO-UHFFFAOYSA-N
MW398.28 g/mol
LogP3.01
Rot. Bonds6

About methyl 2-[4-[(3-bromophenyl)methylamino]phenyl]sulfonylacetate

methyl 2-[4-[(3-bromophenyl)methylamino]phenyl]sulfonylacetate (PubChem CID 118910720) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is methyl 2-[4-[(3-bromophenyl)methylamino]phenyl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[(3-bromophenyl)methylamino]phenyl]sulfonylacetate
PubChem CID118910720
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Namemethyl 2-[4-[(3-bromophenyl)methylamino]phenyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1ccc(NCc2cccc(Br)c2)cc1
InChIInChI=1S/C16H16BrNO4S/c1-22-16(19)11-23(20,21)15-7-5-14(6-8-15)18-10-12-3-2-4-13(17)9-12/h2-9,18H,10-11H2,1H3
InChIKeyKMMQXVRTGSRUCO-UHFFFAOYSA-N
XLogP3.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-bromophenyl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 43234682
2-[4-[(3-bromophenyl)methylamino]phenyl]-N-methylacetamide
CID 43713933
4-[(3-bromophenyl)methylamino]-N,N-dimethylbenzamide
CID 43230444
methyl 3-[(3-bromophenyl)methylamino]-3-oxopropanoate
CID 115174358
3-[(4-ethylsulfonylanilino)methyl]phenol
CID 43689674
N-[(3-bromophenyl)methyl]-3-(methoxymethyl)aniline
CID 43672072
N-[3-[(3-bromophenyl)methylamino]phenyl]-2-methoxyacetamide
CID 43713051
2-[4-[[3-(4-methoxy-2-methylphenyl)phenyl]methylamino]phenyl]sulfonylacetic acid
CID 118910680
3-[(4-ethylsulfonylanilino)methyl]-N-methylbenzamide
CID 133312538
N-[(3-bromophenyl)methyl]aniline;hydrochloride
CID 69090735
N-[(3-bromophenyl)methyl]-4-propan-2-ylaniline
CID 29276780
N-[[3-(methoxymethyl)phenyl]methyl]-4-methylsulfonylaniline
CID 61004280

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3-bromophenyl)methylamino]phenyl]sulfonylacetate?
The IUPAC name of methyl 2-[4-[(3-bromophenyl)methylamino]phenyl]sulfonylacetate (CID 118910720) is methyl 2-[4-[(3-bromophenyl)methylamino]phenyl]sulfonylacetate.
What is the SMILES notation for methyl 2-[4-[(3-bromophenyl)methylamino]phenyl]sulfonylacetate?
The canonical SMILES for methyl 2-[4-[(3-bromophenyl)methylamino]phenyl]sulfonylacetate is COC(=O)CS(=O)(=O)c1ccc(NCc2cccc(Br)c2)cc1.
What is the InChIKey of methyl 2-[4-[(3-bromophenyl)methylamino]phenyl]sulfonylacetate?
The InChIKey is KMMQXVRTGSRUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c1-22-16(19)11-23(20,21)15-7-5-14(6-8-15)18-10-12-3-2-4-13(17)9-12/h2-9,18H,10-11H2,1H3.
What are the key properties of methyl 2-[4-[(3-bromophenyl)methylamino]phenyl]sulfonylacetate?
methyl 2-[4-[(3-bromophenyl)methylamino]phenyl]sulfonylacetate has a molecular weight of 398.28 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3-bromophenyl)methylamino]phenyl]sulfonylacetate is sourced from PubChem (CID 118910720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).