3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-methylamino]propanoic acid

C13H17BrN2O5S — CID 119232770

IUPAC3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O5S/c1-15(8-7-13(18)19)12(17)9-16(2)22(20,21)11-5-3-10(14)4-6-11/h3-6H,7-9H2,1-2H3,(H,18,19)
InChIKeyLEWRMOMAZMQZKA-UHFFFAOYSA-N
MW393.26 g/mol
LogP1.00
Rot. Bonds7

About 3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-methylamino]propanoic acid

3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-methylamino]propanoic acid (PubChem CID 119232770) has the molecular formula C13H17BrN2O5S and a molecular weight of 393.26 g/mol. Its IUPAC name is 3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-methylamino]propanoic acid
PubChem CID119232770
Molecular FormulaC13H17BrN2O5S
Molecular Weight393.26 g/mol
Exact Mass392.00
IUPAC Name3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O5S/c1-15(8-7-13(18)19)12(17)9-16(2)22(20,21)11-5-3-10(14)4-6-11/h3-6H,7-9H2,1-2H3,(H,18,19)
InChIKeyLEWRMOMAZMQZKA-UHFFFAOYSA-N
XLogP1.00
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-[benzenesulfonyl(methyl)amino]acetyl]-methylamino]butanoic acid
CID 119136438
N-[(4-bromophenyl)methyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 26048426
2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 38920307
2-[(4-bromophenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 27276319
3-[3-(4-bromophenyl)propanoyl-methylamino]propanoic acid
CID 99849607
2-[(4-bromophenyl)sulfonyl-methylamino]-N-butan-2-yl-N-butylacetamide
CID 60555512
2-[(4-bromophenyl)sulfonyl-methylamino]-N-propylacetamide
CID 2190609
phenyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate
CID 38886752
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide
CID 27209258
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,2-dimethylpropyl)acetamide
CID 100797738
2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoic acid
CID 119223647
3-[[2-[benzenesulfonyl(methyl)amino]acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190065

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-methylamino]propanoic acid (CID 119232770) is 3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-methylamino]propanoic acid?
The InChIKey is LEWRMOMAZMQZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O5S/c1-15(8-7-13(18)19)12(17)9-16(2)22(20,21)11-5-3-10(14)4-6-11/h3-6H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-methylamino]propanoic acid?
3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-methylamino]propanoic acid has a molecular weight of 393.26 g/mol, XLogP of 1.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-methylamino]propanoic acid is sourced from PubChem (CID 119232770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).