2-(2-methylsulfonylethylsulfonyl)-1,3-benzoxazol-5-amine

C10H12N2O5S2 — CID 61369152

IUPAC2-(2-methylsulfonylethylsulfonyl)-1,3-benzoxazol-5-amine
SMILESCS(=O)(=O)CCS(=O)(=O)c1nc2cc(N)ccc2o1
InChIInChI=1S/C10H12N2O5S2/c1-18(13,14)4-5-19(15,16)10-12-8-6-7(11)2-3-9(8)17-10/h2-3,6H,4-5,11H2,1H3
InChIKeyVECWVXWKSGEEEU-UHFFFAOYSA-N
MW304.35 g/mol
LogP0.23
Rot. Bonds4

About 2-(2-methylsulfonylethylsulfonyl)-1,3-benzoxazol-5-amine

2-(2-methylsulfonylethylsulfonyl)-1,3-benzoxazol-5-amine (PubChem CID 61369152) has the molecular formula C10H12N2O5S2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-(2-methylsulfonylethylsulfonyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(2-methylsulfonylethylsulfonyl)-1,3-benzoxazol-5-amine
PubChem CID61369152
Molecular FormulaC10H12N2O5S2
Molecular Weight304.35 g/mol
Exact Mass304.02
IUPAC Name2-(2-methylsulfonylethylsulfonyl)-1,3-benzoxazol-5-amine
SMILESCS(=O)(=O)CCS(=O)(=O)c1nc2cc(N)ccc2o1
InChIInChI=1S/C10H12N2O5S2/c1-18(13,14)4-5-19(15,16)10-12-8-6-7(11)2-3-9(8)17-10/h2-3,6H,4-5,11H2,1H3
InChIKeyVECWVXWKSGEEEU-UHFFFAOYSA-N
XLogP0.23
TPSA120.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonylethylsulfonyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(2-methylsulfonylethylsulfonyl)-1,3-benzoxazol-5-amine (CID 61369152) is 2-(2-methylsulfonylethylsulfonyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(2-methylsulfonylethylsulfonyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(2-methylsulfonylethylsulfonyl)-1,3-benzoxazol-5-amine is CS(=O)(=O)CCS(=O)(=O)c1nc2cc(N)ccc2o1.
What is the InChIKey of 2-(2-methylsulfonylethylsulfonyl)-1,3-benzoxazol-5-amine?
The InChIKey is VECWVXWKSGEEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5S2/c1-18(13,14)4-5-19(15,16)10-12-8-6-7(11)2-3-9(8)17-10/h2-3,6H,4-5,11H2,1H3.
What are the key properties of 2-(2-methylsulfonylethylsulfonyl)-1,3-benzoxazol-5-amine?
2-(2-methylsulfonylethylsulfonyl)-1,3-benzoxazol-5-amine has a molecular weight of 304.35 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylethylsulfonyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 61369152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).