2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoic acid

C13H17BrN2O5S — CID 119223647

IUPAC2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H17BrN2O5S/c1-3-11(13(18)19)15-12(17)8-16(2)22(20,21)10-6-4-9(14)5-7-10/h4-7,11H,3,8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyUSCMZGPMZOCOHV-UHFFFAOYSA-N
MW393.26 g/mol
LogP1.05
Rot. Bonds7

About 2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoic acid

2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoic acid (PubChem CID 119223647) has the molecular formula C13H17BrN2O5S and a molecular weight of 393.26 g/mol. Its IUPAC name is 2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoic acid
PubChem CID119223647
Molecular FormulaC13H17BrN2O5S
Molecular Weight393.26 g/mol
Exact Mass392.00
IUPAC Name2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H17BrN2O5S/c1-3-11(13(18)19)15-12(17)8-16(2)22(20,21)10-6-4-9(14)5-7-10/h4-7,11H,3,8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyUSCMZGPMZOCOHV-UHFFFAOYSA-N
XLogP1.05
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-bromophenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 27276319
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(2R)-pentan-2-yl]acetamide
CID 27254891
2-[(4-bromophenyl)sulfonyl-methylamino]-N-propylacetamide
CID 2190609
N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-bromophenyl)sulfonyl-methylamino]acetamide
CID 28544998
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 43078004
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide
CID 27209258
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43871944
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 26714215
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43891555
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(4-fluorophenyl)-phenylmethyl]acetamide
CID 55779481
N-[4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]phenyl]-3-methylbutanamide
CID 38950843
N-(2-amino-1-cyclopropylethyl)-2-[(4-bromophenyl)sulfonyl-methylamino]acetamide;hydrochloride
CID 119616334

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoic acid?
The IUPAC name of 2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoic acid (CID 119223647) is 2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoic acid is CCC(NC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoic acid?
The InChIKey is USCMZGPMZOCOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O5S/c1-3-11(13(18)19)15-12(17)8-16(2)22(20,21)10-6-4-9(14)5-7-10/h4-7,11H,3,8H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoic acid?
2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoic acid has a molecular weight of 393.26 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoic acid is sourced from PubChem (CID 119223647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).