2-[3-(methanesulfonamido)propylamino]-1,3-oxazole-4-carboxylic acid

C8H13N3O5S — CID 106339812

IUPAC2-[3-(methanesulfonamido)propylamino]-1,3-oxazole-4-carboxylic acid
SMILESCS(=O)(=O)NCCCNc1nc(C(=O)O)co1
InChIInChI=1S/C8H13N3O5S/c1-17(14,15)10-4-2-3-9-8-11-6(5-16-8)7(12)13/h5,10H,2-4H2,1H3,(H,9,11)(H,12,13)
InChIKeyQHEPIJSFLSZMFE-UHFFFAOYSA-N
MW263.27 g/mol
LogP-0.28
Rot. Bonds7

About 2-[3-(methanesulfonamido)propylamino]-1,3-oxazole-4-carboxylic acid

2-[3-(methanesulfonamido)propylamino]-1,3-oxazole-4-carboxylic acid (PubChem CID 106339812) has the molecular formula C8H13N3O5S and a molecular weight of 263.27 g/mol. Its IUPAC name is 2-[3-(methanesulfonamido)propylamino]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(methanesulfonamido)propylamino]-1,3-oxazole-4-carboxylic acid
PubChem CID106339812
Molecular FormulaC8H13N3O5S
Molecular Weight263.27 g/mol
Exact Mass263.06
IUPAC Name2-[3-(methanesulfonamido)propylamino]-1,3-oxazole-4-carboxylic acid
SMILESCS(=O)(=O)NCCCNc1nc(C(=O)O)co1
InChIInChI=1S/C8H13N3O5S/c1-17(14,15)10-4-2-3-9-8-11-6(5-16-8)7(12)13/h5,10H,2-4H2,1H3,(H,9,11)(H,12,13)
InChIKeyQHEPIJSFLSZMFE-UHFFFAOYSA-N
XLogP-0.28
TPSA121.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(methanesulfonamido)propylamino]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[3-(methanesulfonamido)propylamino]-1,3-oxazole-4-carboxylic acid (CID 106339812) is 2-[3-(methanesulfonamido)propylamino]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(methanesulfonamido)propylamino]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(methanesulfonamido)propylamino]-1,3-oxazole-4-carboxylic acid is CS(=O)(=O)NCCCNc1nc(C(=O)O)co1.
What is the InChIKey of 2-[3-(methanesulfonamido)propylamino]-1,3-oxazole-4-carboxylic acid?
The InChIKey is QHEPIJSFLSZMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O5S/c1-17(14,15)10-4-2-3-9-8-11-6(5-16-8)7(12)13/h5,10H,2-4H2,1H3,(H,9,11)(H,12,13).
What are the key properties of 2-[3-(methanesulfonamido)propylamino]-1,3-oxazole-4-carboxylic acid?
2-[3-(methanesulfonamido)propylamino]-1,3-oxazole-4-carboxylic acid has a molecular weight of 263.27 g/mol, XLogP of -0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methanesulfonamido)propylamino]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 106339812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).