N-heptan-2-yl-2-methyl-5-methylsulfonylaniline

C15H25NO2S — CID 43685058

IUPACN-heptan-2-yl-2-methyl-5-methylsulfonylaniline
SMILESCCCCCC(C)Nc1cc(S(C)(=O)=O)ccc1C
InChIInChI=1S/C15H25NO2S/c1-5-6-7-8-13(3)16-15-11-14(19(4,17)18)10-9-12(15)2/h9-11,13,16H,5-8H2,1-4H3
InChIKeyAFIOWBNOMNFTJW-UHFFFAOYSA-N
MW283.44 g/mol
LogP3.78
Rot. Bonds7

About N-heptan-2-yl-2-methyl-5-methylsulfonylaniline

N-heptan-2-yl-2-methyl-5-methylsulfonylaniline (PubChem CID 43685058) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is N-heptan-2-yl-2-methyl-5-methylsulfonylaniline.

Molecular Properties

Compound NameN-heptan-2-yl-2-methyl-5-methylsulfonylaniline
PubChem CID43685058
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC NameN-heptan-2-yl-2-methyl-5-methylsulfonylaniline
SMILESCCCCCC(C)Nc1cc(S(C)(=O)=O)ccc1C
InChIInChI=1S/C15H25NO2S/c1-5-6-7-8-13(3)16-15-11-14(19(4,17)18)10-9-12(15)2/h9-11,13,16H,5-8H2,1-4H3
InChIKeyAFIOWBNOMNFTJW-UHFFFAOYSA-N
XLogP3.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-heptan-2-yl-2-methyl-5-methylsulfonylaniline?
The IUPAC name of N-heptan-2-yl-2-methyl-5-methylsulfonylaniline (CID 43685058) is N-heptan-2-yl-2-methyl-5-methylsulfonylaniline.
What is the SMILES notation for N-heptan-2-yl-2-methyl-5-methylsulfonylaniline?
The canonical SMILES for N-heptan-2-yl-2-methyl-5-methylsulfonylaniline is CCCCCC(C)Nc1cc(S(C)(=O)=O)ccc1C.
What is the InChIKey of N-heptan-2-yl-2-methyl-5-methylsulfonylaniline?
The InChIKey is AFIOWBNOMNFTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-5-6-7-8-13(3)16-15-11-14(19(4,17)18)10-9-12(15)2/h9-11,13,16H,5-8H2,1-4H3.
What are the key properties of N-heptan-2-yl-2-methyl-5-methylsulfonylaniline?
N-heptan-2-yl-2-methyl-5-methylsulfonylaniline has a molecular weight of 283.44 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-2-methyl-5-methylsulfonylaniline is sourced from PubChem (CID 43685058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).