2-[4-(4-bromophenyl)sulfinylbutanoyl-ethylamino]acetic acid

C14H18BrNO4S — CID 119205783

IUPAC2-[4-(4-bromophenyl)sulfinylbutanoyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CCCS(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO4S/c1-2-16(10-14(18)19)13(17)4-3-9-21(20)12-7-5-11(15)6-8-12/h5-8H,2-4,9-10H2,1H3,(H,18,19)
InChIKeyQCKQPTQYOGWWKT-UHFFFAOYSA-N
MW376.27 g/mol
LogP2.27
Rot. Bonds8

About 2-[4-(4-bromophenyl)sulfinylbutanoyl-ethylamino]acetic acid

2-[4-(4-bromophenyl)sulfinylbutanoyl-ethylamino]acetic acid (PubChem CID 119205783) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)sulfinylbutanoyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)sulfinylbutanoyl-ethylamino]acetic acid
PubChem CID119205783
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Name2-[4-(4-bromophenyl)sulfinylbutanoyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CCCS(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO4S/c1-2-16(10-14(18)19)13(17)4-3-9-21(20)12-7-5-11(15)6-8-12/h5-8H,2-4,9-10H2,1H3,(H,18,19)
InChIKeyQCKQPTQYOGWWKT-UHFFFAOYSA-N
XLogP2.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(R)-(4-bromophenyl)sulfinyl]-N,N-diethylbutanamide
CID 95323115
2-[4-(4-bromophenyl)sulfinylbutanoyl-cyclopropylamino]acetic acid
CID 119194596
4-[(R)-(4-bromophenyl)sulfinyl]-N-methyl-N-propylbutanamide
CID 95312186
1-bromo-4-[(S)-butylsulfinyl]benzene
CID 124588146
2-[[2-(4-bromophenyl)acetyl]-ethylamino]acetic acid
CID 54901024
N-(3-aminopropyl)-3-(4-bromophenyl)sulfinyl-N-methylpropanamide
CID 81329247
4-[4-(4-bromophenyl)sulfinylbutanoylamino]butanoic acid
CID 119170548
2-[4-[4-(dimethylamino)-4-oxobutyl]sulfinylphenyl]acetic acid
CID 64929572
2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl-ethylamino]acetic acid
CID 119206431
4-[(S)-(4-bromophenyl)sulfinyl]-N-[(2R)-butan-2-yl]butanamide
CID 95323144
2-[ethyl(pentadecanoyl)amino]acetic acid
CID 139609701
2-[ethyl(hexadecanoyl)amino]acetic acid
CID 86170642

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)sulfinylbutanoyl-ethylamino]acetic acid?
The IUPAC name of 2-[4-(4-bromophenyl)sulfinylbutanoyl-ethylamino]acetic acid (CID 119205783) is 2-[4-(4-bromophenyl)sulfinylbutanoyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[4-(4-bromophenyl)sulfinylbutanoyl-ethylamino]acetic acid?
The canonical SMILES for 2-[4-(4-bromophenyl)sulfinylbutanoyl-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)CCCS(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[4-(4-bromophenyl)sulfinylbutanoyl-ethylamino]acetic acid?
The InChIKey is QCKQPTQYOGWWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c1-2-16(10-14(18)19)13(17)4-3-9-21(20)12-7-5-11(15)6-8-12/h5-8H,2-4,9-10H2,1H3,(H,18,19).
What are the key properties of 2-[4-(4-bromophenyl)sulfinylbutanoyl-ethylamino]acetic acid?
2-[4-(4-bromophenyl)sulfinylbutanoyl-ethylamino]acetic acid has a molecular weight of 376.27 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)sulfinylbutanoyl-ethylamino]acetic acid is sourced from PubChem (CID 119205783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).