2-[acetyl(benzenesulfonyl)amino]acetic acid

C10H11NO5S — CID 68830969

IUPAC2-[acetyl(benzenesulfonyl)amino]acetic acid
SMILESCC(=O)N(CC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H11NO5S/c1-8(12)11(7-10(13)14)17(15,16)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,14)
InChIKeyHMQYPDUDYHJZDA-UHFFFAOYSA-N
MW257.27 g/mol
LogP0.31
Rot. Bonds4

About 2-[acetyl(benzenesulfonyl)amino]acetic acid

2-[acetyl(benzenesulfonyl)amino]acetic acid (PubChem CID 68830969) has the molecular formula C10H11NO5S and a molecular weight of 257.27 g/mol. Its IUPAC name is 2-[acetyl(benzenesulfonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[acetyl(benzenesulfonyl)amino]acetic acid
PubChem CID68830969
Molecular FormulaC10H11NO5S
Molecular Weight257.27 g/mol
Exact Mass257.04
IUPAC Name2-[acetyl(benzenesulfonyl)amino]acetic acid
SMILESCC(=O)N(CC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H11NO5S/c1-8(12)11(7-10(13)14)17(15,16)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,14)
InChIKeyHMQYPDUDYHJZDA-UHFFFAOYSA-N
XLogP0.31
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(benzenesulfonyl)amino]acetic acid?
The IUPAC name of 2-[acetyl(benzenesulfonyl)amino]acetic acid (CID 68830969) is 2-[acetyl(benzenesulfonyl)amino]acetic acid.
What is the SMILES notation for 2-[acetyl(benzenesulfonyl)amino]acetic acid?
The canonical SMILES for 2-[acetyl(benzenesulfonyl)amino]acetic acid is CC(=O)N(CC(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[acetyl(benzenesulfonyl)amino]acetic acid?
The InChIKey is HMQYPDUDYHJZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5S/c1-8(12)11(7-10(13)14)17(15,16)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,14).
What are the key properties of 2-[acetyl(benzenesulfonyl)amino]acetic acid?
2-[acetyl(benzenesulfonyl)amino]acetic acid has a molecular weight of 257.27 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(benzenesulfonyl)amino]acetic acid is sourced from PubChem (CID 68830969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).