3-methyl-4-methylsulfonyl-2,6-dinitro-N-pentan-2-ylaniline

C13H19N3O6S — CID 23335968

IUPAC3-methyl-4-methylsulfonyl-2,6-dinitro-N-pentan-2-ylaniline
SMILESCCCC(C)Nc1c([N+](=O)[O-])cc(S(C)(=O)=O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O6S/c1-5-6-8(2)14-12-10(15(17)18)7-11(23(4,21)22)9(3)13(12)16(19)20/h7-8,14H,5-6H2,1-4H3
InChIKeySCJUUEJQFDDYEG-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.82
Rot. Bonds7

About 3-methyl-4-methylsulfonyl-2,6-dinitro-N-pentan-2-ylaniline

3-methyl-4-methylsulfonyl-2,6-dinitro-N-pentan-2-ylaniline (PubChem CID 23335968) has the molecular formula C13H19N3O6S and a molecular weight of 345.38 g/mol. Its IUPAC name is 3-methyl-4-methylsulfonyl-2,6-dinitro-N-pentan-2-ylaniline.

Molecular Properties

Compound Name3-methyl-4-methylsulfonyl-2,6-dinitro-N-pentan-2-ylaniline
PubChem CID23335968
Molecular FormulaC13H19N3O6S
Molecular Weight345.38 g/mol
Exact Mass345.10
IUPAC Name3-methyl-4-methylsulfonyl-2,6-dinitro-N-pentan-2-ylaniline
SMILESCCCC(C)Nc1c([N+](=O)[O-])cc(S(C)(=O)=O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O6S/c1-5-6-8(2)14-12-10(15(17)18)7-11(23(4,21)22)9(3)13(12)16(19)20/h7-8,14H,5-6H2,1-4H3
InChIKeySCJUUEJQFDDYEG-UHFFFAOYSA-N
XLogP2.82
TPSA132.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-methylsulfonyl-2,6-dinitro-N-pentan-2-ylaniline?
The IUPAC name of 3-methyl-4-methylsulfonyl-2,6-dinitro-N-pentan-2-ylaniline (CID 23335968) is 3-methyl-4-methylsulfonyl-2,6-dinitro-N-pentan-2-ylaniline.
What is the SMILES notation for 3-methyl-4-methylsulfonyl-2,6-dinitro-N-pentan-2-ylaniline?
The canonical SMILES for 3-methyl-4-methylsulfonyl-2,6-dinitro-N-pentan-2-ylaniline is CCCC(C)Nc1c([N+](=O)[O-])cc(S(C)(=O)=O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-methylsulfonyl-2,6-dinitro-N-pentan-2-ylaniline?
The InChIKey is SCJUUEJQFDDYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O6S/c1-5-6-8(2)14-12-10(15(17)18)7-11(23(4,21)22)9(3)13(12)16(19)20/h7-8,14H,5-6H2,1-4H3.
What are the key properties of 3-methyl-4-methylsulfonyl-2,6-dinitro-N-pentan-2-ylaniline?
3-methyl-4-methylsulfonyl-2,6-dinitro-N-pentan-2-ylaniline has a molecular weight of 345.38 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-methylsulfonyl-2,6-dinitro-N-pentan-2-ylaniline is sourced from PubChem (CID 23335968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).