2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid

C11H13N3O5S — CID 116690722

IUPAC2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid
SMILESCS(=O)(=O)NCCNc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C11H13N3O5S/c1-20(17,18)13-5-4-12-11-14-8-3-2-7(10(15)16)6-9(8)19-11/h2-3,6,13H,4-5H2,1H3,(H,12,14)(H,15,16)
InChIKeyCXHYUPLKYUDAFN-UHFFFAOYSA-N
MW299.31 g/mol
LogP0.49
Rot. Bonds6

About 2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid

2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116690722) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is 2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid
PubChem CID116690722
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC Name2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid
SMILESCS(=O)(=O)NCCNc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C11H13N3O5S/c1-20(17,18)13-5-4-12-11-14-8-3-2-7(10(15)16)6-9(8)19-11/h2-3,6,13H,4-5H2,1H3,(H,12,14)(H,15,16)
InChIKeyCXHYUPLKYUDAFN-UHFFFAOYSA-N
XLogP0.49
TPSA121.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 50.49
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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Related Compounds

2-(but-3-enylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691651
2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-benzoxazole-6-carboxylic acid
CID 106034983
2-(3-methylsulfanylbutylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116691680
2-[(5-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 106003988
2-[2-(2-methylpyrazol-3-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 103007459
2-[(4-methylphenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690577
2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690735
2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116691561
N-[2-[(5-amino-1,3-benzoxazol-2-yl)amino]ethyl]methanesulfonamide
CID 79885842
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690440
2-(2-piperazin-1-ylethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690841
2-(2-thiomorpholin-4-ylethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 106325846

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid (CID 116690722) is 2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid is CS(=O)(=O)NCCNc1nc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is CXHYUPLKYUDAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S/c1-20(17,18)13-5-4-12-11-14-8-3-2-7(10(15)16)6-9(8)19-11/h2-3,6,13H,4-5H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid?
2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 299.31 g/mol, XLogP of 0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methanesulfonamido)ethylamino]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116690722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).