4-N-(7-methylsulfonylheptyl)benzene-1,4-diamine

C14H24N2O2S — CID 139472179

IUPAC4-N-(7-methylsulfonylheptyl)benzene-1,4-diamine
SMILESCS(=O)(=O)CCCCCCCNc1ccc(N)cc1
InChIInChI=1S/C14H24N2O2S/c1-19(17,18)12-6-4-2-3-5-11-16-14-9-7-13(15)8-10-14/h7-10,16H,2-6,11-12,15H2,1H3
InChIKeyXSRGVSPPHFTVCO-UHFFFAOYSA-N
MW284.42 g/mol
LogP2.68
Rot. Bonds9

About 4-N-(7-methylsulfonylheptyl)benzene-1,4-diamine

4-N-(7-methylsulfonylheptyl)benzene-1,4-diamine (PubChem CID 139472179) has the molecular formula C14H24N2O2S and a molecular weight of 284.42 g/mol. Its IUPAC name is 4-N-(7-methylsulfonylheptyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(7-methylsulfonylheptyl)benzene-1,4-diamine
PubChem CID139472179
Molecular FormulaC14H24N2O2S
Molecular Weight284.42 g/mol
Exact Mass284.16
IUPAC Name4-N-(7-methylsulfonylheptyl)benzene-1,4-diamine
SMILESCS(=O)(=O)CCCCCCCNc1ccc(N)cc1
InChIInChI=1S/C14H24N2O2S/c1-19(17,18)12-6-4-2-3-5-11-16-14-9-7-13(15)8-10-14/h7-10,16H,2-6,11-12,15H2,1H3
InChIKeyXSRGVSPPHFTVCO-UHFFFAOYSA-N
XLogP2.68
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-(2-methylsulfonylethyl)benzene-1,4-diamine
CID 23104459
4-N-(3-butylsulfonylpropyl)benzene-1,4-diamine
CID 58586711
4-N-(6-aminohexyl)benzene-1,4-diamine
CID 150601904
4-[4-(octadecylamino)phenyl]aniline
CID 102249845
4-N-(6-methylheptyl)benzene-1,4-diamine
CID 141141781
2-[3-(4-aminoanilino)propylsulfonyl]ethanol
CID 18927034
4-[4-(butylamino)phenyl]sulfonylaniline
CID 73012667
4-N-[3-[4-(ethylamino)anilino]propyl]benzene-1,4-diamine
CID 163689454
4-N-(2-methoxyethyl)benzene-1,4-diamine;sulfuric acid
CID 71375043
4-N-[4-(4-aminophenyl)butyl]benzene-1,4-diamine
CID 58212339
tris[3-(4-aminoanilino)propyl]-methylazanium
CID 163610108
4-methylsulfonyl-N-nonylaniline
CID 43129285

Frequently Asked Questions

What is the IUPAC name of 4-N-(7-methylsulfonylheptyl)benzene-1,4-diamine?
The IUPAC name of 4-N-(7-methylsulfonylheptyl)benzene-1,4-diamine (CID 139472179) is 4-N-(7-methylsulfonylheptyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(7-methylsulfonylheptyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(7-methylsulfonylheptyl)benzene-1,4-diamine is CS(=O)(=O)CCCCCCCNc1ccc(N)cc1.
What is the InChIKey of 4-N-(7-methylsulfonylheptyl)benzene-1,4-diamine?
The InChIKey is XSRGVSPPHFTVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S/c1-19(17,18)12-6-4-2-3-5-11-16-14-9-7-13(15)8-10-14/h7-10,16H,2-6,11-12,15H2,1H3.
What are the key properties of 4-N-(7-methylsulfonylheptyl)benzene-1,4-diamine?
4-N-(7-methylsulfonylheptyl)benzene-1,4-diamine has a molecular weight of 284.42 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(7-methylsulfonylheptyl)benzene-1,4-diamine is sourced from PubChem (CID 139472179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).