5-[2,4-bis(methylsulfonyl)anilino]pentanenitrile

C13H18N2O4S2 — CID 133299706

IUPAC5-[2,4-bis(methylsulfonyl)anilino]pentanenitrile
SMILESCS(=O)(=O)c1ccc(NCCCCC#N)c(S(C)(=O)=O)c1
InChIInChI=1S/C13H18N2O4S2/c1-20(16,17)11-6-7-12(13(10-11)21(2,18)19)15-9-5-3-4-8-14/h6-7,10,15H,3-5,9H2,1-2H3
InChIKeyPXANXLKYLIOJCH-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.60
Rot. Bonds7

About 5-[2,4-bis(methylsulfonyl)anilino]pentanenitrile

5-[2,4-bis(methylsulfonyl)anilino]pentanenitrile (PubChem CID 133299706) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 5-[2,4-bis(methylsulfonyl)anilino]pentanenitrile.

Molecular Properties

Compound Name5-[2,4-bis(methylsulfonyl)anilino]pentanenitrile
PubChem CID133299706
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name5-[2,4-bis(methylsulfonyl)anilino]pentanenitrile
SMILESCS(=O)(=O)c1ccc(NCCCCC#N)c(S(C)(=O)=O)c1
InChIInChI=1S/C13H18N2O4S2/c1-20(16,17)11-6-7-12(13(10-11)21(2,18)19)15-9-5-3-4-8-14/h6-7,10,15H,3-5,9H2,1-2H3
InChIKeyPXANXLKYLIOJCH-UHFFFAOYSA-N
XLogP1.60
TPSA104.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-[2,4-bis(methylsulfonyl)anilino]pentanenitrile?
The IUPAC name of 5-[2,4-bis(methylsulfonyl)anilino]pentanenitrile (CID 133299706) is 5-[2,4-bis(methylsulfonyl)anilino]pentanenitrile.
What is the SMILES notation for 5-[2,4-bis(methylsulfonyl)anilino]pentanenitrile?
The canonical SMILES for 5-[2,4-bis(methylsulfonyl)anilino]pentanenitrile is CS(=O)(=O)c1ccc(NCCCCC#N)c(S(C)(=O)=O)c1.
What is the InChIKey of 5-[2,4-bis(methylsulfonyl)anilino]pentanenitrile?
The InChIKey is PXANXLKYLIOJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-20(16,17)11-6-7-12(13(10-11)21(2,18)19)15-9-5-3-4-8-14/h6-7,10,15H,3-5,9H2,1-2H3.
What are the key properties of 5-[2,4-bis(methylsulfonyl)anilino]pentanenitrile?
5-[2,4-bis(methylsulfonyl)anilino]pentanenitrile has a molecular weight of 330.43 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4-bis(methylsulfonyl)anilino]pentanenitrile is sourced from PubChem (CID 133299706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).