4-[4-(4-bromophenyl)sulfinylbutanoylamino]butanoic acid

C14H18BrNO4S — CID 119170548

IUPAC4-[4-(4-bromophenyl)sulfinylbutanoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCCS(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO4S/c15-11-5-7-12(8-6-11)21(20)10-2-3-13(17)16-9-1-4-14(18)19/h5-8H,1-4,9-10H2,(H,16,17)(H,18,19)
InChIKeyAOVNHEZSINERJZ-UHFFFAOYSA-N
MW376.27 g/mol
LogP2.32
Rot. Bonds9

About 4-[4-(4-bromophenyl)sulfinylbutanoylamino]butanoic acid

4-[4-(4-bromophenyl)sulfinylbutanoylamino]butanoic acid (PubChem CID 119170548) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is 4-[4-(4-bromophenyl)sulfinylbutanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[4-(4-bromophenyl)sulfinylbutanoylamino]butanoic acid
PubChem CID119170548
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Name4-[4-(4-bromophenyl)sulfinylbutanoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCCS(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO4S/c15-11-5-7-12(8-6-11)21(20)10-2-3-13(17)16-9-1-4-14(18)19/h5-8H,1-4,9-10H2,(H,16,17)(H,18,19)
InChIKeyAOVNHEZSINERJZ-UHFFFAOYSA-N
XLogP2.32
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-(4-bromophenyl)sulfinylbutanoylamino]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

N-(2-aminoethyl)-4-(4-bromophenyl)sulfinylbutanamide
CID 119385098
N-(3-aminobutyl)-4-(4-bromophenyl)sulfinylbutanamide
CID 119499048
4-[(S)-(4-bromophenyl)sulfinyl]-N-[(2R)-butan-2-yl]butanamide
CID 95323144
4-(4-bromophenyl)sulfinyl-N-(pyrrolidin-2-ylmethyl)butanamide;hydrochloride
CID 119514095
2-[4-(4-bromophenyl)sulfinylbutanoyl-cyclopropylamino]acetic acid
CID 119194596
7-[[2-(4-bromophenyl)acetyl]amino]heptanoic acid
CID 24702414
N-[3-(aminomethyl)pentan-3-yl]-4-(4-bromophenyl)sulfinylbutanamide;hydrochloride
CID 119571593
2-[4-(4-bromophenyl)sulfinylbutanoyl-ethylamino]acetic acid
CID 119205783
3-(4-bromophenyl)sulfinyl-N-methylpropan-1-amine
CID 64652409
4-(4-bromophenyl)sulfinyl-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 86937446
4-(4-propan-2-ylphenyl)sulfinylbutanoic acid
CID 61302941
4-[(R)-(4-bromophenyl)sulfinyl]-N,N-diethylbutanamide
CID 95323115

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromophenyl)sulfinylbutanoylamino]butanoic acid?
The IUPAC name of 4-[4-(4-bromophenyl)sulfinylbutanoylamino]butanoic acid (CID 119170548) is 4-[4-(4-bromophenyl)sulfinylbutanoylamino]butanoic acid.
What is the SMILES notation for 4-[4-(4-bromophenyl)sulfinylbutanoylamino]butanoic acid?
The canonical SMILES for 4-[4-(4-bromophenyl)sulfinylbutanoylamino]butanoic acid is O=C(O)CCCNC(=O)CCCS(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-[4-(4-bromophenyl)sulfinylbutanoylamino]butanoic acid?
The InChIKey is AOVNHEZSINERJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c15-11-5-7-12(8-6-11)21(20)10-2-3-13(17)16-9-1-4-14(18)19/h5-8H,1-4,9-10H2,(H,16,17)(H,18,19).
What are the key properties of 4-[4-(4-bromophenyl)sulfinylbutanoylamino]butanoic acid?
4-[4-(4-bromophenyl)sulfinylbutanoylamino]butanoic acid has a molecular weight of 376.27 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromophenyl)sulfinylbutanoylamino]butanoic acid is sourced from PubChem (CID 119170548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).