4-methylsulfonyl-1-N-(oxan-4-yl)benzene-1,2-diamine

C12H18N2O3S — CID 43609787

IUPAC4-methylsulfonyl-1-N-(oxan-4-yl)benzene-1,2-diamine
SMILESCS(=O)(=O)c1ccc(NC2CCOCC2)c(N)c1
InChIInChI=1S/C12H18N2O3S/c1-18(15,16)10-2-3-12(11(13)8-10)14-9-4-6-17-7-5-9/h2-3,8-9,14H,4-7,13H2,1H3
InChIKeyATFCWZGJIYWLOZ-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.26
Rot. Bonds3

About 4-methylsulfonyl-1-N-(oxan-4-yl)benzene-1,2-diamine

4-methylsulfonyl-1-N-(oxan-4-yl)benzene-1,2-diamine (PubChem CID 43609787) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 4-methylsulfonyl-1-N-(oxan-4-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-methylsulfonyl-1-N-(oxan-4-yl)benzene-1,2-diamine
PubChem CID43609787
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name4-methylsulfonyl-1-N-(oxan-4-yl)benzene-1,2-diamine
SMILESCS(=O)(=O)c1ccc(NC2CCOCC2)c(N)c1
InChIInChI=1S/C12H18N2O3S/c1-18(15,16)10-2-3-12(11(13)8-10)14-9-4-6-17-7-5-9/h2-3,8-9,14H,4-7,13H2,1H3
InChIKeyATFCWZGJIYWLOZ-UHFFFAOYSA-N
XLogP1.26
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-N-(oxan-4-yl)benzene-1,2-diamine?
The IUPAC name of 4-methylsulfonyl-1-N-(oxan-4-yl)benzene-1,2-diamine (CID 43609787) is 4-methylsulfonyl-1-N-(oxan-4-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-methylsulfonyl-1-N-(oxan-4-yl)benzene-1,2-diamine?
The canonical SMILES for 4-methylsulfonyl-1-N-(oxan-4-yl)benzene-1,2-diamine is CS(=O)(=O)c1ccc(NC2CCOCC2)c(N)c1.
What is the InChIKey of 4-methylsulfonyl-1-N-(oxan-4-yl)benzene-1,2-diamine?
The InChIKey is ATFCWZGJIYWLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-18(15,16)10-2-3-12(11(13)8-10)14-9-4-6-17-7-5-9/h2-3,8-9,14H,4-7,13H2,1H3.
What are the key properties of 4-methylsulfonyl-1-N-(oxan-4-yl)benzene-1,2-diamine?
4-methylsulfonyl-1-N-(oxan-4-yl)benzene-1,2-diamine has a molecular weight of 270.35 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-N-(oxan-4-yl)benzene-1,2-diamine is sourced from PubChem (CID 43609787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).