N-cyclohexyl-N-methyl-2,4-bis(methylsulfonyl)aniline

C15H23NO4S2 — CID 17420233

IUPACN-cyclohexyl-N-methyl-2,4-bis(methylsulfonyl)aniline
SMILESCN(c1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)C1CCCCC1
InChIInChI=1S/C15H23NO4S2/c1-16(12-7-5-4-6-8-12)14-10-9-13(21(2,17)18)11-15(14)22(3,19)20/h9-12H,4-8H2,1-3H3
InChIKeyODPIKQNXFIQGED-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.26
Rot. Bonds4

About N-cyclohexyl-N-methyl-2,4-bis(methylsulfonyl)aniline

N-cyclohexyl-N-methyl-2,4-bis(methylsulfonyl)aniline (PubChem CID 17420233) has the molecular formula C15H23NO4S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-2,4-bis(methylsulfonyl)aniline.

Molecular Properties

Compound NameN-cyclohexyl-N-methyl-2,4-bis(methylsulfonyl)aniline
PubChem CID17420233
Molecular FormulaC15H23NO4S2
Molecular Weight345.49 g/mol
Exact Mass345.11
IUPAC NameN-cyclohexyl-N-methyl-2,4-bis(methylsulfonyl)aniline
SMILESCN(c1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)C1CCCCC1
InChIInChI=1S/C15H23NO4S2/c1-16(12-7-5-4-6-8-12)14-10-9-13(21(2,17)18)11-15(14)22(3,19)20/h9-12H,4-8H2,1-3H3
InChIKeyODPIKQNXFIQGED-UHFFFAOYSA-N
XLogP2.26
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-methyl-2,4-bis(methylsulfonyl)aniline?
The IUPAC name of N-cyclohexyl-N-methyl-2,4-bis(methylsulfonyl)aniline (CID 17420233) is N-cyclohexyl-N-methyl-2,4-bis(methylsulfonyl)aniline.
What is the SMILES notation for N-cyclohexyl-N-methyl-2,4-bis(methylsulfonyl)aniline?
The canonical SMILES for N-cyclohexyl-N-methyl-2,4-bis(methylsulfonyl)aniline is CN(c1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-methyl-2,4-bis(methylsulfonyl)aniline?
The InChIKey is ODPIKQNXFIQGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S2/c1-16(12-7-5-4-6-8-12)14-10-9-13(21(2,17)18)11-15(14)22(3,19)20/h9-12H,4-8H2,1-3H3.
What are the key properties of N-cyclohexyl-N-methyl-2,4-bis(methylsulfonyl)aniline?
N-cyclohexyl-N-methyl-2,4-bis(methylsulfonyl)aniline has a molecular weight of 345.49 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methyl-2,4-bis(methylsulfonyl)aniline is sourced from PubChem (CID 17420233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).