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

C13H20N2O2S — CID 43154646

IUPAC4-(azepan-1-ylsulfonyl)-N-methylaniline
SMILESCNc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C13H20N2O2S/c1-14-12-6-8-13(9-7-12)18(16,17)15-10-4-2-3-5-11-15/h6-9,14H,2-5,10-11H2,1H3
InChIKeyAIYUHCGQXMGPFE-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.29
Rot. Bonds3

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

4-(azepan-1-ylsulfonyl)-N-methylaniline (PubChem CID 43154646) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-methylaniline.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-methylaniline
PubChem CID43154646
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name4-(azepan-1-ylsulfonyl)-N-methylaniline
SMILESCNc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C13H20N2O2S/c1-14-12-6-8-13(9-7-12)18(16,17)15-10-4-2-3-5-11-15/h6-9,14H,2-5,10-11H2,1H3
InChIKeyAIYUHCGQXMGPFE-UHFFFAOYSA-N
XLogP2.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(azocan-1-ylsulfonyl)-N-methylaniline
CID 43332108
(4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 19351291
4-methyl-1-[4-(methylamino)phenyl]sulfonylazepan-4-ol
CID 107405201
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
N,N-dimethyl-1-[4-(methylamino)phenyl]sulfonylpiperidin-4-amine
CID 43586342
N-(2-methylpropyl)-4-piperidin-1-ylsulfonylaniline
CID 735445
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide
CID 19684568
4-(3-ethylpiperidin-1-yl)sulfonyl-N-methylaniline
CID 43584842
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 134034160
N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carboxamide
CID 6460433

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-methylaniline?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-methylaniline (CID 43154646) is 4-(azepan-1-ylsulfonyl)-N-methylaniline.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-methylaniline?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-methylaniline is CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-methylaniline?
The InChIKey is AIYUHCGQXMGPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-14-12-6-8-13(9-7-12)18(16,17)15-10-4-2-3-5-11-15/h6-9,14H,2-5,10-11H2,1H3.
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-methylaniline?
4-(azepan-1-ylsulfonyl)-N-methylaniline has a molecular weight of 268.38 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-methylaniline is sourced from PubChem (CID 43154646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).