2-(4-bromophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]acetic acid

C12H15BrN2O5S — CID 119197817

IUPAC2-(4-bromophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]acetic acid
SMILESCN(CC(=O)NC(C(=O)O)c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C12H15BrN2O5S/c1-15(21(2,19)20)7-10(16)14-11(12(17)18)8-3-5-9(13)6-4-8/h3-6,11H,7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyARSXHXZOGIMTDM-UHFFFAOYSA-N
MW379.23 g/mol
LogP0.58
Rot. Bonds6

About 2-(4-bromophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]acetic acid

2-(4-bromophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]acetic acid (PubChem CID 119197817) has the molecular formula C12H15BrN2O5S and a molecular weight of 379.23 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]acetic acid
PubChem CID119197817
Molecular FormulaC12H15BrN2O5S
Molecular Weight379.23 g/mol
Exact Mass377.99
IUPAC Name2-(4-bromophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]acetic acid
SMILESCN(CC(=O)NC(C(=O)O)c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C12H15BrN2O5S/c1-15(21(2,19)20)7-10(16)14-11(12(17)18)8-3-5-9(13)6-4-8/h3-6,11H,7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyARSXHXZOGIMTDM-UHFFFAOYSA-N
XLogP0.58
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenyl)-2-(3-methylbutanoylamino)acetic acid
CID 82095243
2-[methyl(methylsulfonyl)amino]-N-[(1S)-1-phenylethyl]acetamide
CID 30464380
2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoic acid
CID 119223647
2-(4-bromophenyl)-2-[(2-tert-butylsulfanylacetyl)amino]acetic acid
CID 119197832
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 30464739
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 43078004
2-(4-bromophenyl)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]acetic acid
CID 119197902
3-methyl-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]butanoic acid
CID 119169796
N-[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 51937630
2-(4-bromophenyl)-2-[(2-butoxyacetyl)amino]acetic acid
CID 119197860
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(4-fluorophenyl)-phenylmethyl]acetamide
CID 55779481
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43891555

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]acetic acid?
The IUPAC name of 2-(4-bromophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]acetic acid (CID 119197817) is 2-(4-bromophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-(4-bromophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-(4-bromophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]acetic acid is CN(CC(=O)NC(C(=O)O)c1ccc(Br)cc1)S(C)(=O)=O.
What is the InChIKey of 2-(4-bromophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]acetic acid?
The InChIKey is ARSXHXZOGIMTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O5S/c1-15(21(2,19)20)7-10(16)14-11(12(17)18)8-3-5-9(13)6-4-8/h3-6,11H,7H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-(4-bromophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]acetic acid?
2-(4-bromophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]acetic acid has a molecular weight of 379.23 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]acetic acid is sourced from PubChem (CID 119197817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).