1-cyano-N,N-diheptylpropane-1-sulfonamide

C18H36N2O2S — CID 150649748

IUPAC1-cyano-N,N-diheptylpropane-1-sulfonamide
SMILESCCCCCCCN(CCCCCCC)S(=O)(=O)C(C#N)CC
InChIInChI=1S/C18H36N2O2S/c1-4-7-9-11-13-15-20(16-14-12-10-8-5-2)23(21,22)18(6-3)17-19/h18H,4-16H2,1-3H3
InChIKeyJBPUPYDIBLJEHH-UHFFFAOYSA-N
MW344.57 g/mol
LogP4.86
Rot. Bonds15

About 1-cyano-N,N-diheptylpropane-1-sulfonamide

1-cyano-N,N-diheptylpropane-1-sulfonamide (PubChem CID 150649748) has the molecular formula C18H36N2O2S and a molecular weight of 344.57 g/mol. Its IUPAC name is 1-cyano-N,N-diheptylpropane-1-sulfonamide.

Molecular Properties

Compound Name1-cyano-N,N-diheptylpropane-1-sulfonamide
PubChem CID150649748
Molecular FormulaC18H36N2O2S
Molecular Weight344.57 g/mol
Exact Mass344.25
IUPAC Name1-cyano-N,N-diheptylpropane-1-sulfonamide
SMILESCCCCCCCN(CCCCCCC)S(=O)(=O)C(C#N)CC
InChIInChI=1S/C18H36N2O2S/c1-4-7-9-11-13-15-20(16-14-12-10-8-5-2)23(21,22)18(6-3)17-19/h18H,4-16H2,1-3H3
InChIKeyJBPUPYDIBLJEHH-UHFFFAOYSA-N
XLogP4.86
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.57
LogP ≤ 54.86
H-Bond Donors ≤ 50
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 1-cyano-N,N-diheptylpropane-1-sulfonamide?
The IUPAC name of 1-cyano-N,N-diheptylpropane-1-sulfonamide (CID 150649748) is 1-cyano-N,N-diheptylpropane-1-sulfonamide.
What is the SMILES notation for 1-cyano-N,N-diheptylpropane-1-sulfonamide?
The canonical SMILES for 1-cyano-N,N-diheptylpropane-1-sulfonamide is CCCCCCCN(CCCCCCC)S(=O)(=O)C(C#N)CC.
What is the InChIKey of 1-cyano-N,N-diheptylpropane-1-sulfonamide?
The InChIKey is JBPUPYDIBLJEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O2S/c1-4-7-9-11-13-15-20(16-14-12-10-8-5-2)23(21,22)18(6-3)17-19/h18H,4-16H2,1-3H3.
What are the key properties of 1-cyano-N,N-diheptylpropane-1-sulfonamide?
1-cyano-N,N-diheptylpropane-1-sulfonamide has a molecular weight of 344.57 g/mol, XLogP of 4.86, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N,N-diheptylpropane-1-sulfonamide is sourced from PubChem (CID 150649748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).