2-[(5-amino-1,3-benzoxazol-2-yl)sulfonyl]-N,N-diethylacetamide

C13H17N3O4S — CID 61368399

IUPAC2-[(5-amino-1,3-benzoxazol-2-yl)sulfonyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CS(=O)(=O)c1nc2cc(N)ccc2o1
InChIInChI=1S/C13H17N3O4S/c1-3-16(4-2)12(17)8-21(18,19)13-15-10-7-9(14)5-6-11(10)20-13/h5-7H,3-4,8,14H2,1-2H3
InChIKeyGGDIWIBKTHFEOK-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.05
Rot. Bonds5

About 2-[(5-amino-1,3-benzoxazol-2-yl)sulfonyl]-N,N-diethylacetamide

2-[(5-amino-1,3-benzoxazol-2-yl)sulfonyl]-N,N-diethylacetamide (PubChem CID 61368399) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[(5-amino-1,3-benzoxazol-2-yl)sulfonyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(5-amino-1,3-benzoxazol-2-yl)sulfonyl]-N,N-diethylacetamide
PubChem CID61368399
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name2-[(5-amino-1,3-benzoxazol-2-yl)sulfonyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CS(=O)(=O)c1nc2cc(N)ccc2o1
InChIInChI=1S/C13H17N3O4S/c1-3-16(4-2)12(17)8-21(18,19)13-15-10-7-9(14)5-6-11(10)20-13/h5-7H,3-4,8,14H2,1-2H3
InChIKeyGGDIWIBKTHFEOK-UHFFFAOYSA-N
XLogP1.05
TPSA106.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-amino-1,3-benzoxazol-2-yl)sulfonyl]-N,N-dimethylacetamide
CID 61369532
2-(2-methylsulfonylethylsulfonyl)-1,3-benzoxazol-5-amine
CID 61369152
2-[(6-amino-1,3-benzoxazol-2-yl)sulfonyl]-N-methyl-N-propan-2-ylacetamide
CID 61367241
2-(3-ethylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine
CID 65095830
2-(3-methylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine
CID 63195632
2-[(6-amino-1,3-benzoxazol-2-yl)sulfonyl]acetamide
CID 61369143
2-[(1-methylpyrazol-3-yl)methylsulfonyl]-1,3-benzoxazol-5-amine
CID 82876411
2-[(2-methyltetrazol-5-yl)methylsulfonyl]-1,3-benzoxazol-5-amine
CID 107052239
ethyl 5-amino-1,3-benzoxazole-2-carboxylate
CID 118999769
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-methylacetamide
CID 61359830
2-(3-imidazol-1-ylpropylsulfonyl)-1,3-benzoxazol-5-amine
CID 61493025
2-[(6-amino-1,3-benzoxazol-2-yl)sulfonyl]-N-(cyclopropylmethyl)acetamide
CID 61367431

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfonyl]-N,N-diethylacetamide?
The IUPAC name of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfonyl]-N,N-diethylacetamide (CID 61368399) is 2-[(5-amino-1,3-benzoxazol-2-yl)sulfonyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(5-amino-1,3-benzoxazol-2-yl)sulfonyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[(5-amino-1,3-benzoxazol-2-yl)sulfonyl]-N,N-diethylacetamide is CCN(CC)C(=O)CS(=O)(=O)c1nc2cc(N)ccc2o1.
What is the InChIKey of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfonyl]-N,N-diethylacetamide?
The InChIKey is GGDIWIBKTHFEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-3-16(4-2)12(17)8-21(18,19)13-15-10-7-9(14)5-6-11(10)20-13/h5-7H,3-4,8,14H2,1-2H3.
What are the key properties of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfonyl]-N,N-diethylacetamide?
2-[(5-amino-1,3-benzoxazol-2-yl)sulfonyl]-N,N-diethylacetamide has a molecular weight of 311.36 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3-benzoxazol-2-yl)sulfonyl]-N,N-diethylacetamide is sourced from PubChem (CID 61368399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).