2-(2-methyl-1,4-oxazepan-4-yl)-5-methylsulfonylaniline

C13H20N2O3S — CID 55152193

IUPAC2-(2-methyl-1,4-oxazepan-4-yl)-5-methylsulfonylaniline
SMILESCC1CN(c2ccc(S(C)(=O)=O)cc2N)CCCO1
InChIInChI=1S/C13H20N2O3S/c1-10-9-15(6-3-7-18-10)13-5-4-11(8-12(13)14)19(2,16)17/h4-5,8,10H,3,6-7,9,14H2,1-2H3
InChIKeyFSLHLZQMVGZLQH-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.29
Rot. Bonds2

About 2-(2-methyl-1,4-oxazepan-4-yl)-5-methylsulfonylaniline

2-(2-methyl-1,4-oxazepan-4-yl)-5-methylsulfonylaniline (PubChem CID 55152193) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-(2-methyl-1,4-oxazepan-4-yl)-5-methylsulfonylaniline.

Molecular Properties

Compound Name2-(2-methyl-1,4-oxazepan-4-yl)-5-methylsulfonylaniline
PubChem CID55152193
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-(2-methyl-1,4-oxazepan-4-yl)-5-methylsulfonylaniline
SMILESCC1CN(c2ccc(S(C)(=O)=O)cc2N)CCCO1
InChIInChI=1S/C13H20N2O3S/c1-10-9-15(6-3-7-18-10)13-5-4-11(8-12(13)14)19(2,16)17/h4-5,8,10H,3,6-7,9,14H2,1-2H3
InChIKeyFSLHLZQMVGZLQH-UHFFFAOYSA-N
XLogP1.29
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dimethylmorpholin-4-yl)-5-methylsulfonylaniline
CID 43447927
5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)aniline
CID 62987436
methyl 3-amino-4-(2-methyl-1,4-oxazepan-4-yl)benzoate
CID 62967652
[4-(2-amino-4-methylsulfonylphenyl)-6-methylmorpholin-2-yl]methanol
CID 102931892
1-(2-amino-4-methylsulfonylphenyl)-N-methylpiperidine-3-carboxamide
CID 103194330
[1-(2-amino-4-methylsulfonylphenyl)pyrrolidin-3-yl]methanol
CID 112623984
2-(2-methylmorpholin-4-yl)-5-nitroaniline
CID 55080390
5-chloro-2-(2-methylmorpholin-4-yl)aniline
CID 16772686
2-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62987939
4-(2-amino-4-methylsulfonylphenyl)-1-methyl-1,4-diazepan-2-one
CID 102888267
2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62986535
3-amino-N-methyl-4-(2-methylmorpholin-4-yl)benzamide
CID 82989034

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,4-oxazepan-4-yl)-5-methylsulfonylaniline?
The IUPAC name of 2-(2-methyl-1,4-oxazepan-4-yl)-5-methylsulfonylaniline (CID 55152193) is 2-(2-methyl-1,4-oxazepan-4-yl)-5-methylsulfonylaniline.
What is the SMILES notation for 2-(2-methyl-1,4-oxazepan-4-yl)-5-methylsulfonylaniline?
The canonical SMILES for 2-(2-methyl-1,4-oxazepan-4-yl)-5-methylsulfonylaniline is CC1CN(c2ccc(S(C)(=O)=O)cc2N)CCCO1.
What is the InChIKey of 2-(2-methyl-1,4-oxazepan-4-yl)-5-methylsulfonylaniline?
The InChIKey is FSLHLZQMVGZLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-10-9-15(6-3-7-18-10)13-5-4-11(8-12(13)14)19(2,16)17/h4-5,8,10H,3,6-7,9,14H2,1-2H3.
What are the key properties of 2-(2-methyl-1,4-oxazepan-4-yl)-5-methylsulfonylaniline?
2-(2-methyl-1,4-oxazepan-4-yl)-5-methylsulfonylaniline has a molecular weight of 284.38 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,4-oxazepan-4-yl)-5-methylsulfonylaniline is sourced from PubChem (CID 55152193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).