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

C12H16N2O5S2 — CID 65095830

IUPAC2-(3-ethylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine
SMILESCCS(=O)(=O)CCCS(=O)(=O)c1nc2cc(N)ccc2o1
InChIInChI=1S/C12H16N2O5S2/c1-2-20(15,16)6-3-7-21(17,18)12-14-10-8-9(13)4-5-11(10)19-12/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyADUKZAIHKKIGCP-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.01
Rot. Bonds6

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

2-(3-ethylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine (PubChem CID 65095830) has the molecular formula C12H16N2O5S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-(3-ethylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(3-ethylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine
PubChem CID65095830
Molecular FormulaC12H16N2O5S2
Molecular Weight332.40 g/mol
Exact Mass332.05
IUPAC Name2-(3-ethylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine
SMILESCCS(=O)(=O)CCCS(=O)(=O)c1nc2cc(N)ccc2o1
InChIInChI=1S/C12H16N2O5S2/c1-2-20(15,16)6-3-7-21(17,18)12-14-10-8-9(13)4-5-11(10)19-12/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyADUKZAIHKKIGCP-UHFFFAOYSA-N
XLogP1.01
TPSA120.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine
CID 63195632
2-(2-methylsulfonylethylsulfonyl)-1,3-benzoxazol-5-amine
CID 61369152
2-(3-imidazol-1-ylpropylsulfonyl)-1,3-benzoxazol-5-amine
CID 61493025
2-(2-propylsulfonylethylsulfonyl)-1,3-benzoxazol-6-amine
CID 106728932
2-[(5-amino-1,3-benzoxazol-2-yl)sulfonyl]-N,N-diethylacetamide
CID 61368399
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
2-(2-phenylethylsulfonyl)-1,3-benzoxazol-6-amine
CID 61369531
2-(3-ethylsulfonylpropylsulfanyl)-1,3-benzoxazol-6-amine
CID 65095728
3-chloro-4-(3-ethylsulfonylpropylsulfonyl)aniline
CID 81182563
2-pentan-2-ylsulfonyl-1,3-benzoxazol-6-amine
CID 114012818
2-[(6-amino-1,3-benzoxazol-2-yl)sulfonyl]acetamide
CID 61369143

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(3-ethylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine (CID 65095830) is 2-(3-ethylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(3-ethylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(3-ethylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine is CCS(=O)(=O)CCCS(=O)(=O)c1nc2cc(N)ccc2o1.
What is the InChIKey of 2-(3-ethylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine?
The InChIKey is ADUKZAIHKKIGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S2/c1-2-20(15,16)6-3-7-21(17,18)12-14-10-8-9(13)4-5-11(10)19-12/h4-5,8H,2-3,6-7,13H2,1H3.
What are the key properties of 2-(3-ethylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine?
2-(3-ethylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine has a molecular weight of 332.40 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 65095830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).