5-methyl-2-(4-methylazepan-1-yl)sulfonylaniline

C14H22N2O2S — CID 55248434

IUPAC5-methyl-2-(4-methylazepan-1-yl)sulfonylaniline
SMILESCc1ccc(S(=O)(=O)N2CCCC(C)CC2)c(N)c1
InChIInChI=1S/C14H22N2O2S/c1-11-4-3-8-16(9-7-11)19(17,18)14-6-5-12(2)10-13(14)15/h5-6,10-11H,3-4,7-9,15H2,1-2H3
InChIKeyWXEPQXDVWLYHPN-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.39
Rot. Bonds2

About 5-methyl-2-(4-methylazepan-1-yl)sulfonylaniline

5-methyl-2-(4-methylazepan-1-yl)sulfonylaniline (PubChem CID 55248434) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 5-methyl-2-(4-methylazepan-1-yl)sulfonylaniline.

Molecular Properties

Compound Name5-methyl-2-(4-methylazepan-1-yl)sulfonylaniline
PubChem CID55248434
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name5-methyl-2-(4-methylazepan-1-yl)sulfonylaniline
SMILESCc1ccc(S(=O)(=O)N2CCCC(C)CC2)c(N)c1
InChIInChI=1S/C14H22N2O2S/c1-11-4-3-8-16(9-7-11)19(17,18)14-6-5-12(2)10-13(14)15/h5-6,10-11H,3-4,7-9,15H2,1-2H3
InChIKeyWXEPQXDVWLYHPN-UHFFFAOYSA-N
XLogP2.39
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(4-methylpiperidin-1-yl)sulfonylaniline
CID 43256810
1-(2-amino-4-methylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 43577792
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methylaniline
CID 82747391
1-(4-bromo-2-chlorophenyl)sulfonyl-4-methylazepane
CID 62044969
1-(2-amino-4-methylphenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 63168088
5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 66393238
1-(2-amino-4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 43258628
5-methyl-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]aniline
CID 79928713
2-[(3R)-3-methylpiperidin-1-yl]sulfonylaniline
CID 1132831
2-[(3S)-3-methylpiperidin-1-yl]sulfonylaniline
CID 1132830
5-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]sulfonylaniline
CID 61138407
1-(2-amino-4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 63004972

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-methylazepan-1-yl)sulfonylaniline?
The IUPAC name of 5-methyl-2-(4-methylazepan-1-yl)sulfonylaniline (CID 55248434) is 5-methyl-2-(4-methylazepan-1-yl)sulfonylaniline.
What is the SMILES notation for 5-methyl-2-(4-methylazepan-1-yl)sulfonylaniline?
The canonical SMILES for 5-methyl-2-(4-methylazepan-1-yl)sulfonylaniline is Cc1ccc(S(=O)(=O)N2CCCC(C)CC2)c(N)c1.
What is the InChIKey of 5-methyl-2-(4-methylazepan-1-yl)sulfonylaniline?
The InChIKey is WXEPQXDVWLYHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-11-4-3-8-16(9-7-11)19(17,18)14-6-5-12(2)10-13(14)15/h5-6,10-11H,3-4,7-9,15H2,1-2H3.
What are the key properties of 5-methyl-2-(4-methylazepan-1-yl)sulfonylaniline?
5-methyl-2-(4-methylazepan-1-yl)sulfonylaniline has a molecular weight of 282.41 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-methylazepan-1-yl)sulfonylaniline is sourced from PubChem (CID 55248434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).