(2-bromophenyl)methyl 2-(2-methyl-N-methylsulfonylanilino)acetate

C17H18BrNO4S — CID 55357626

IUPAC(2-bromophenyl)methyl 2-(2-methyl-N-methylsulfonylanilino)acetate
SMILESCc1ccccc1N(CC(=O)OCc1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C17H18BrNO4S/c1-13-7-3-6-10-16(13)19(24(2,21)22)11-17(20)23-12-14-8-4-5-9-15(14)18/h3-10H,11-12H2,1-2H3
InChIKeyNWUVLPXBHJUOOV-UHFFFAOYSA-N
MW412.31 g/mol
LogP3.27
Rot. Bonds6

About (2-bromophenyl)methyl 2-(2-methyl-N-methylsulfonylanilino)acetate

(2-bromophenyl)methyl 2-(2-methyl-N-methylsulfonylanilino)acetate (PubChem CID 55357626) has the molecular formula C17H18BrNO4S and a molecular weight of 412.31 g/mol. Its IUPAC name is (2-bromophenyl)methyl 2-(2-methyl-N-methylsulfonylanilino)acetate.

Molecular Properties

Compound Name(2-bromophenyl)methyl 2-(2-methyl-N-methylsulfonylanilino)acetate
PubChem CID55357626
Molecular FormulaC17H18BrNO4S
Molecular Weight412.31 g/mol
Exact Mass411.01
IUPAC Name(2-bromophenyl)methyl 2-(2-methyl-N-methylsulfonylanilino)acetate
SMILESCc1ccccc1N(CC(=O)OCc1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C17H18BrNO4S/c1-13-7-3-6-10-16(13)19(24(2,21)22)11-17(20)23-12-14-8-4-5-9-15(14)18/h3-10H,11-12H2,1-2H3
InChIKeyNWUVLPXBHJUOOV-UHFFFAOYSA-N
XLogP3.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508262
(3-fluoro-4-methoxyphenyl)methyl 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508281
[2-(benzylamino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508416
[2-(3-methylanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508389
ethyl 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetate
CID 50893699
[(1S)-1-cyanoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508313
[2-(4-chloroanilino)-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508439
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 55529908
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 55400580
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508465
ethyl 2-(N-methylsulfonylanilino)acetate
CID 5001910
ethyl 2-(2,6-dimethyl-N-methylsulfonylanilino)acetate
CID 2217801

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl 2-(2-methyl-N-methylsulfonylanilino)acetate?
The IUPAC name of (2-bromophenyl)methyl 2-(2-methyl-N-methylsulfonylanilino)acetate (CID 55357626) is (2-bromophenyl)methyl 2-(2-methyl-N-methylsulfonylanilino)acetate.
What is the SMILES notation for (2-bromophenyl)methyl 2-(2-methyl-N-methylsulfonylanilino)acetate?
The canonical SMILES for (2-bromophenyl)methyl 2-(2-methyl-N-methylsulfonylanilino)acetate is Cc1ccccc1N(CC(=O)OCc1ccccc1Br)S(C)(=O)=O.
What is the InChIKey of (2-bromophenyl)methyl 2-(2-methyl-N-methylsulfonylanilino)acetate?
The InChIKey is NWUVLPXBHJUOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4S/c1-13-7-3-6-10-16(13)19(24(2,21)22)11-17(20)23-12-14-8-4-5-9-15(14)18/h3-10H,11-12H2,1-2H3.
What are the key properties of (2-bromophenyl)methyl 2-(2-methyl-N-methylsulfonylanilino)acetate?
(2-bromophenyl)methyl 2-(2-methyl-N-methylsulfonylanilino)acetate has a molecular weight of 412.31 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl 2-(2-methyl-N-methylsulfonylanilino)acetate is sourced from PubChem (CID 55357626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).