2-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]acetic acid

C13H16N2O6S — CID 120602769

IUPAC2-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]acetic acid
SMILESCC(=O)c1ccc(S(=O)(=O)NCCC(=O)NCC(=O)O)cc1
InChIInChI=1S/C13H16N2O6S/c1-9(16)10-2-4-11(5-3-10)22(20,21)15-7-6-12(17)14-8-13(18)19/h2-5,15H,6-8H2,1H3,(H,14,17)(H,18,19)
InChIKeyIBKRZUSTCOWPPR-UHFFFAOYSA-N
MW328.35 g/mol
LogP-0.24
Rot. Bonds8

About 2-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]acetic acid

2-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]acetic acid (PubChem CID 120602769) has the molecular formula C13H16N2O6S and a molecular weight of 328.35 g/mol. Its IUPAC name is 2-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]acetic acid
PubChem CID120602769
Molecular FormulaC13H16N2O6S
Molecular Weight328.35 g/mol
Exact Mass328.07
IUPAC Name2-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]acetic acid
SMILESCC(=O)c1ccc(S(=O)(=O)NCCC(=O)NCC(=O)O)cc1
InChIInChI=1S/C13H16N2O6S/c1-9(16)10-2-4-11(5-3-10)22(20,21)15-7-6-12(17)14-8-13(18)19/h2-5,15H,6-8H2,1H3,(H,14,17)(H,18,19)
InChIKeyIBKRZUSTCOWPPR-UHFFFAOYSA-N
XLogP-0.24
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(3,4-dimethylphenyl)sulfonylamino]propanoylamino]acetic acid
CID 119171670
2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]propanoylamino]acetic acid
CID 119171293
4-acetyl-N-propylbenzenesulfonamide
CID 2064043
4-acetyl-N-(2-chloroethyl)benzenesulfonamide
CID 61286446
2-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]acetic acid
CID 119349970
3-[(4-acetylphenyl)sulfonylamino]-N-(4-methylsulfanylphenyl)propanamide
CID 42369414
3-[(4-acetylphenyl)sulfonylamino]-N-[[4-(4-fluorophenoxy)phenyl]methyl]propanamide
CID 25403468
2-[4-[2-[(4-acetylphenyl)sulfonylamino]ethyl]phenyl]acetic acid
CID 12945846
(2S)-4-[(4-acetylphenyl)sulfonylamino]-2-hydroxybutanoic acid
CID 104934017
3-[(4-acetylphenyl)sulfonylamino]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide
CID 30177375
4-acetyl-N-(3-hydroxybutyl)benzenesulfonamide
CID 64911235
2-[[4-(ethylsulfamoyl)benzoyl]amino]acetic acid
CID 16768249

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]acetic acid?
The IUPAC name of 2-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]acetic acid (CID 120602769) is 2-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]acetic acid.
What is the SMILES notation for 2-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]acetic acid?
The canonical SMILES for 2-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]acetic acid is CC(=O)c1ccc(S(=O)(=O)NCCC(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]acetic acid?
The InChIKey is IBKRZUSTCOWPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6S/c1-9(16)10-2-4-11(5-3-10)22(20,21)15-7-6-12(17)14-8-13(18)19/h2-5,15H,6-8H2,1H3,(H,14,17)(H,18,19).
What are the key properties of 2-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]acetic acid?
2-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]acetic acid has a molecular weight of 328.35 g/mol, XLogP of -0.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]acetic acid is sourced from PubChem (CID 120602769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).