4-[(1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid

C12H12N2O6S — CID 100820374

IUPAC4-[(1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid
SMILESO=C(O)CCCNS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C12H12N2O6S/c15-10(16)2-1-5-13-21(19,20)7-3-4-8-9(6-7)12(18)14-11(8)17/h3-4,6,13H,1-2,5H2,(H,15,16)(H,14,17,18)
InChIKeyDNHJQFCWIYYWHX-UHFFFAOYSA-N
MW312.30 g/mol
LogP-0.29
Rot. Bonds6

About 4-[(1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid

4-[(1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid (PubChem CID 100820374) has the molecular formula C12H12N2O6S and a molecular weight of 312.30 g/mol. Its IUPAC name is 4-[(1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid
PubChem CID100820374
Molecular FormulaC12H12N2O6S
Molecular Weight312.30 g/mol
Exact Mass312.04
IUPAC Name4-[(1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid
SMILESO=C(O)CCCNS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C12H12N2O6S/c15-10(16)2-1-5-13-21(19,20)7-3-4-8-9(6-7)12(18)14-11(8)17/h3-4,6,13H,1-2,5H2,(H,15,16)(H,14,17,18)
InChIKeyDNHJQFCWIYYWHX-UHFFFAOYSA-N
XLogP-0.29
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydroxypropyl)-1,3-dioxoisoindole-5-sulfonamide
CID 100820371
3-[[7-(2-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid
CID 2146033
4-[(3-chlorophenyl)sulfonylamino]butanoic acid
CID 28829036
6-[(3,4-difluorophenyl)sulfonylamino]hexanoic acid
CID 3612894
4-[(4-ethenylphenyl)sulfonylamino]butanoic acid
CID 122067599
6-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]hexanoic acid
CID 7573837
6-[[15,24,33-tris(5-carboxypentylsulfamoyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]hexanoic acid
CID 10171039
1,3-dioxo-N-[[4-(phenylmethoxymethyl)phenyl]methyl]isoindole-5-sulfonamide
CID 56586873
4-[[3-cyano-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 120728768
(2R)-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 100820384
4-(furan-2-ylsulfonylamino)butanoic acid
CID 68573622
5-[(3,5-dichlorophenyl)sulfonylamino]pentanoic acid
CID 62033065

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid?
The IUPAC name of 4-[(1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid (CID 100820374) is 4-[(1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[(1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid?
The canonical SMILES for 4-[(1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid is O=C(O)CCCNS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of 4-[(1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid?
The InChIKey is DNHJQFCWIYYWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6S/c15-10(16)2-1-5-13-21(19,20)7-3-4-8-9(6-7)12(18)14-11(8)17/h3-4,6,13H,1-2,5H2,(H,15,16)(H,14,17,18).
What are the key properties of 4-[(1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid?
4-[(1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid has a molecular weight of 312.30 g/mol, XLogP of -0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 100820374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).