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

C11H14N2O5S2 — CID 63195632

IUPAC2-(3-methylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine
SMILESCS(=O)(=O)CCCS(=O)(=O)c1nc2cc(N)ccc2o1
InChIInChI=1S/C11H14N2O5S2/c1-19(14,15)5-2-6-20(16,17)11-13-9-7-8(12)3-4-10(9)18-11/h3-4,7H,2,5-6,12H2,1H3
InChIKeyKEQJKXOIZGRULW-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.62
Rot. Bonds5

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

2-(3-methylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine (PubChem CID 63195632) has the molecular formula C11H14N2O5S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-(3-methylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(3-methylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine
PubChem CID63195632
Molecular FormulaC11H14N2O5S2
Molecular Weight318.38 g/mol
Exact Mass318.03
IUPAC Name2-(3-methylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine
SMILESCS(=O)(=O)CCCS(=O)(=O)c1nc2cc(N)ccc2o1
InChIInChI=1S/C11H14N2O5S2/c1-19(14,15)5-2-6-20(16,17)11-13-9-7-8(12)3-4-10(9)18-11/h3-4,7H,2,5-6,12H2,1H3
InChIKeyKEQJKXOIZGRULW-UHFFFAOYSA-N
XLogP0.62
TPSA120.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.62
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-(3-methylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(3-methylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine (CID 63195632) is 2-(3-methylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(3-methylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(3-methylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine is CS(=O)(=O)CCCS(=O)(=O)c1nc2cc(N)ccc2o1.
What is the InChIKey of 2-(3-methylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine?
The InChIKey is KEQJKXOIZGRULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S2/c1-19(14,15)5-2-6-20(16,17)11-13-9-7-8(12)3-4-10(9)18-11/h3-4,7H,2,5-6,12H2,1H3.
What are the key properties of 2-(3-methylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine?
2-(3-methylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine has a molecular weight of 318.38 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 63195632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).