2-(benzenesulfonylcarbonylamino)acetic acid

C9H9NO5S — CID 89198477

IUPAC2-(benzenesulfonylcarbonylamino)acetic acid
SMILESO=C(O)CNC(=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H9NO5S/c11-8(12)6-10-9(13)16(14,15)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
InChIKeyJKVUZMZNJUMGFB-UHFFFAOYSA-N
MW243.24 g/mol
LogP0.25
Rot. Bonds3

About 2-(benzenesulfonylcarbonylamino)acetic acid

2-(benzenesulfonylcarbonylamino)acetic acid (PubChem CID 89198477) has the molecular formula C9H9NO5S and a molecular weight of 243.24 g/mol. Its IUPAC name is 2-(benzenesulfonylcarbonylamino)acetic acid.

Molecular Properties

Compound Name2-(benzenesulfonylcarbonylamino)acetic acid
PubChem CID89198477
Molecular FormulaC9H9NO5S
Molecular Weight243.24 g/mol
Exact Mass243.02
IUPAC Name2-(benzenesulfonylcarbonylamino)acetic acid
SMILESO=C(O)CNC(=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H9NO5S/c11-8(12)6-10-9(13)16(14,15)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
InChIKeyJKVUZMZNJUMGFB-UHFFFAOYSA-N
XLogP0.25
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(benzenesulfonylcarbonylamino)acetic 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

(E)-3-(benzenesulfonyl)pent-2-enedioic acid
CID 171983472
benzenesulfonic acid;butanedioic acid;propanedioic acid
CID 130302786
1-(benzenesulfonyl)-N-(4-ethylphenyl)formamide
CID 4118590
2-benzamidoacetic acid;hydrofluoride
CID 174760685
benzenesulfonic acid;propanoic acid
CID 6713682
2-[[benzenesulfonyl(phenyl)methyl]amino]acetic acid
CID 69392310
benzenesulfonic acid
CID 87196622
acetic acid;benzenesulfonic acid;methanesulfonic acid
CID 23154555
2-[[3-(dimethylsulfamoyl)benzoyl]amino]acetic acid
CID 2456563
2-[[2-(aminomethyl)benzoyl]amino]acetic acid
CID 57129733
potassium benzenesulfonic acid
CID 19930600
benzenesulfonic acid;manganese
CID 87184776

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylcarbonylamino)acetic acid?
The IUPAC name of 2-(benzenesulfonylcarbonylamino)acetic acid (CID 89198477) is 2-(benzenesulfonylcarbonylamino)acetic acid.
What is the SMILES notation for 2-(benzenesulfonylcarbonylamino)acetic acid?
The canonical SMILES for 2-(benzenesulfonylcarbonylamino)acetic acid is O=C(O)CNC(=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylcarbonylamino)acetic acid?
The InChIKey is JKVUZMZNJUMGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5S/c11-8(12)6-10-9(13)16(14,15)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12).
What are the key properties of 2-(benzenesulfonylcarbonylamino)acetic acid?
2-(benzenesulfonylcarbonylamino)acetic acid has a molecular weight of 243.24 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylcarbonylamino)acetic acid is sourced from PubChem (CID 89198477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).