2-[4-[4-(dimethylamino)-4-oxobutyl]sulfinylphenyl]acetic acid

C14H19NO4S — CID 64929572

IUPAC2-[4-[4-(dimethylamino)-4-oxobutyl]sulfinylphenyl]acetic acid
SMILESCN(C)C(=O)CCCS(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H19NO4S/c1-15(2)13(16)4-3-9-20(19)12-7-5-11(6-8-12)10-14(17)18/h5-8H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyURJZXJVMHUUSOZ-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.29
Rot. Bonds7

About 2-[4-[4-(dimethylamino)-4-oxobutyl]sulfinylphenyl]acetic acid

2-[4-[4-(dimethylamino)-4-oxobutyl]sulfinylphenyl]acetic acid (PubChem CID 64929572) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[4-[4-(dimethylamino)-4-oxobutyl]sulfinylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(dimethylamino)-4-oxobutyl]sulfinylphenyl]acetic acid
PubChem CID64929572
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name2-[4-[4-(dimethylamino)-4-oxobutyl]sulfinylphenyl]acetic acid
SMILESCN(C)C(=O)CCCS(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H19NO4S/c1-15(2)13(16)4-3-9-20(19)12-7-5-11(6-8-12)10-14(17)18/h5-8H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyURJZXJVMHUUSOZ-UHFFFAOYSA-N
XLogP1.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-bromophenyl)sulfinylbutanoyl-ethylamino]acetic acid
CID 119205783
4-(4-propan-2-ylphenyl)sulfinylbutanoic acid
CID 61302941
4-[(R)-(4-bromophenyl)sulfinyl]-N-methyl-N-propylbutanamide
CID 95312186
4-[(R)-(4-bromophenyl)sulfinyl]-N,N-diethylbutanamide
CID 95323115
2-[4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]phenyl]acetic acid
CID 105345673
3-[4-(dimethylamino)-4-oxobutyl]sulfinyl-4-fluorobenzoic acid
CID 80558204
2-[4-[(4-methoxyphenyl)methylsulfinyl]phenyl]acetic acid
CID 64927206
2-[4-(4-bromophenyl)sulfinylbutanoyl-cyclopropylamino]acetic acid
CID 119194596
4-[3-(dimethylamino)propylsulfinyl]benzoic acid
CID 114526375
4-(4-amino-2-fluorophenyl)sulfinyl-N,N-dimethylbutanamide
CID 81193147
2-(benzenesulfinyl)-N,N-dimethylacetamide
CID 25183887
3-(4-amino-3-fluorophenyl)sulfinyl-N,N-dimethylpropanamide
CID 81190997

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(dimethylamino)-4-oxobutyl]sulfinylphenyl]acetic acid?
The IUPAC name of 2-[4-[4-(dimethylamino)-4-oxobutyl]sulfinylphenyl]acetic acid (CID 64929572) is 2-[4-[4-(dimethylamino)-4-oxobutyl]sulfinylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(dimethylamino)-4-oxobutyl]sulfinylphenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(dimethylamino)-4-oxobutyl]sulfinylphenyl]acetic acid is CN(C)C(=O)CCCS(=O)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[4-(dimethylamino)-4-oxobutyl]sulfinylphenyl]acetic acid?
The InChIKey is URJZXJVMHUUSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-15(2)13(16)4-3-9-20(19)12-7-5-11(6-8-12)10-14(17)18/h5-8H,3-4,9-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-[4-(dimethylamino)-4-oxobutyl]sulfinylphenyl]acetic acid?
2-[4-[4-(dimethylamino)-4-oxobutyl]sulfinylphenyl]acetic acid has a molecular weight of 297.38 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(dimethylamino)-4-oxobutyl]sulfinylphenyl]acetic acid is sourced from PubChem (CID 64929572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).