N,N-dibutyl-5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide

C17H28N2O2S — CID 150518304

IUPACN,N-dibutyl-5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)C1(C)C=CC=C(C#N)C1C
InChIInChI=1S/C17H28N2O2S/c1-5-7-12-19(13-8-6-2)22(20,21)17(4)11-9-10-16(14-18)15(17)3/h9-11,15H,5-8,12-13H2,1-4H3
InChIKeyIBGZNRNMZUIKED-UHFFFAOYSA-N
MW324.49 g/mol
LogP3.63
Rot. Bonds8

About N,N-dibutyl-5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide

N,N-dibutyl-5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide (PubChem CID 150518304) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is N,N-dibutyl-5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide.

Molecular Properties

Compound NameN,N-dibutyl-5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide
PubChem CID150518304
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC NameN,N-dibutyl-5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)C1(C)C=CC=C(C#N)C1C
InChIInChI=1S/C17H28N2O2S/c1-5-7-12-19(13-8-6-2)22(20,21)17(4)11-9-10-16(14-18)15(17)3/h9-11,15H,5-8,12-13H2,1-4H3
InChIKeyIBGZNRNMZUIKED-UHFFFAOYSA-N
XLogP3.63
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide?
The IUPAC name of N,N-dibutyl-5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide (CID 150518304) is N,N-dibutyl-5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide.
What is the SMILES notation for N,N-dibutyl-5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide?
The canonical SMILES for N,N-dibutyl-5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide is CCCCN(CCCC)S(=O)(=O)C1(C)C=CC=C(C#N)C1C.
What is the InChIKey of N,N-dibutyl-5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide?
The InChIKey is IBGZNRNMZUIKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-5-7-12-19(13-8-6-2)22(20,21)17(4)11-9-10-16(14-18)15(17)3/h9-11,15H,5-8,12-13H2,1-4H3.
What are the key properties of N,N-dibutyl-5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide?
N,N-dibutyl-5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide has a molecular weight of 324.49 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-5-cyano-1,6-dimethylcyclohexa-2,4-diene-1-sulfonamide is sourced from PubChem (CID 150518304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).