3-(azepan-1-ylsulfonyl)-4-methylaniline

C13H20N2O2S — CID 3726934

IUPAC3-(azepan-1-ylsulfonyl)-4-methylaniline
SMILESCc1ccc(N)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C13H20N2O2S/c1-11-6-7-12(14)10-13(11)18(16,17)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9,14H2,1H3
InChIKeyLECBCBTZDOXMQW-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.14
Rot. Bonds2

About 3-(azepan-1-ylsulfonyl)-4-methylaniline

3-(azepan-1-ylsulfonyl)-4-methylaniline (PubChem CID 3726934) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-4-methylaniline.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-4-methylaniline
PubChem CID3726934
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-(azepan-1-ylsulfonyl)-4-methylaniline
SMILESCc1ccc(N)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C13H20N2O2S/c1-11-6-7-12(14)10-13(11)18(16,17)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9,14H2,1H3
InChIKeyLECBCBTZDOXMQW-UHFFFAOYSA-N
XLogP2.14
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-4-methylaniline?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-4-methylaniline (CID 3726934) is 3-(azepan-1-ylsulfonyl)-4-methylaniline.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-4-methylaniline?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-4-methylaniline is Cc1ccc(N)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-4-methylaniline?
The InChIKey is LECBCBTZDOXMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-11-6-7-12(14)10-13(11)18(16,17)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9,14H2,1H3.
What are the key properties of 3-(azepan-1-ylsulfonyl)-4-methylaniline?
3-(azepan-1-ylsulfonyl)-4-methylaniline has a molecular weight of 268.38 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-4-methylaniline is sourced from PubChem (CID 3726934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).