3-[3-[(3-bromophenyl)sulfonylamino]propanoylamino]butanoic acid

C13H17BrN2O5S — CID 119220969

IUPAC3-[3-[(3-bromophenyl)sulfonylamino]propanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CCNS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O5S/c1-9(7-13(18)19)16-12(17)5-6-15-22(20,21)11-4-2-3-10(14)8-11/h2-4,8-9,15H,5-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyCKTSAWYQVYTTCJ-UHFFFAOYSA-N
MW393.26 g/mol
LogP1.10
Rot. Bonds8

About 3-[3-[(3-bromophenyl)sulfonylamino]propanoylamino]butanoic acid

3-[3-[(3-bromophenyl)sulfonylamino]propanoylamino]butanoic acid (PubChem CID 119220969) has the molecular formula C13H17BrN2O5S and a molecular weight of 393.26 g/mol. Its IUPAC name is 3-[3-[(3-bromophenyl)sulfonylamino]propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-[3-[(3-bromophenyl)sulfonylamino]propanoylamino]butanoic acid
PubChem CID119220969
Molecular FormulaC13H17BrN2O5S
Molecular Weight393.26 g/mol
Exact Mass392.00
IUPAC Name3-[3-[(3-bromophenyl)sulfonylamino]propanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CCNS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O5S/c1-9(7-13(18)19)16-12(17)5-6-15-22(20,21)11-4-2-3-10(14)8-11/h2-4,8-9,15H,5-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyCKTSAWYQVYTTCJ-UHFFFAOYSA-N
XLogP1.10
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-bromophenyl)sulfonylamino]-N-(3-methylbutan-2-yl)propanamide
CID 55376365
3-[(3-bromophenyl)sulfonylamino]-N-(1-phenylethyl)propanamide
CID 55346369
3-[(3-bromophenyl)sulfonylamino]-N-(1-cyclopropylethyl)propanamide
CID 55408582
3-[(3-bromophenyl)sulfonylamino]-N-[4-(propanoylamino)phenyl]propanamide
CID 55846241
3-[(3-bromophenyl)sulfonylamino]-N-(1-pyridin-3-ylethyl)propanamide
CID 55376241
3-[(3-bromophenyl)sulfonylamino]-N-(3,5-dimethylphenyl)propanamide
CID 26696299
3-[(3-bromophenyl)sulfonylamino]propanamide
CID 60639037
3-[(3-bromophenyl)sulfonylamino]-N-[1-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 55408679
5-[(3-bromophenyl)sulfonylamino]-4-methylpentanoic acid
CID 82683808
3-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid
CID 55105551
3-[(3-acetylphenyl)sulfonylamino]-N-(5-methylhexan-2-yl)propanamide
CID 78768187
3-[(3-bromophenyl)sulfonylamino]-N-(6-methyl-2-pyridinyl)propanamide
CID 35505773

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-bromophenyl)sulfonylamino]propanoylamino]butanoic acid?
The IUPAC name of 3-[3-[(3-bromophenyl)sulfonylamino]propanoylamino]butanoic acid (CID 119220969) is 3-[3-[(3-bromophenyl)sulfonylamino]propanoylamino]butanoic acid.
What is the SMILES notation for 3-[3-[(3-bromophenyl)sulfonylamino]propanoylamino]butanoic acid?
The canonical SMILES for 3-[3-[(3-bromophenyl)sulfonylamino]propanoylamino]butanoic acid is CC(CC(=O)O)NC(=O)CCNS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 3-[3-[(3-bromophenyl)sulfonylamino]propanoylamino]butanoic acid?
The InChIKey is CKTSAWYQVYTTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O5S/c1-9(7-13(18)19)16-12(17)5-6-15-22(20,21)11-4-2-3-10(14)8-11/h2-4,8-9,15H,5-7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[3-[(3-bromophenyl)sulfonylamino]propanoylamino]butanoic acid?
3-[3-[(3-bromophenyl)sulfonylamino]propanoylamino]butanoic acid has a molecular weight of 393.26 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-bromophenyl)sulfonylamino]propanoylamino]butanoic acid is sourced from PubChem (CID 119220969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).