1-(3-cyanophenyl)-N-[3-(diethylamino)propyl]methanesulfonamide

C15H23N3O2S — CID 78863466

IUPAC1-(3-cyanophenyl)-N-[3-(diethylamino)propyl]methanesulfonamide
SMILESCCN(CC)CCCNS(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C15H23N3O2S/c1-3-18(4-2)10-6-9-17-21(19,20)13-15-8-5-7-14(11-15)12-16/h5,7-8,11,17H,3-4,6,9-10,13H2,1-2H3
InChIKeyZSPRBUBHZVOEPX-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.71
Rot. Bonds9

About 1-(3-cyanophenyl)-N-[3-(diethylamino)propyl]methanesulfonamide

1-(3-cyanophenyl)-N-[3-(diethylamino)propyl]methanesulfonamide (PubChem CID 78863466) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-N-[3-(diethylamino)propyl]methanesulfonamide.

Molecular Properties

Compound Name1-(3-cyanophenyl)-N-[3-(diethylamino)propyl]methanesulfonamide
PubChem CID78863466
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name1-(3-cyanophenyl)-N-[3-(diethylamino)propyl]methanesulfonamide
SMILESCCN(CC)CCCNS(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C15H23N3O2S/c1-3-18(4-2)10-6-9-17-21(19,20)13-15-8-5-7-14(11-15)12-16/h5,7-8,11,17H,3-4,6,9-10,13H2,1-2H3
InChIKeyZSPRBUBHZVOEPX-UHFFFAOYSA-N
XLogP1.71
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-aminophenyl)-N-[2-(diethylamino)ethyl]methanesulfonamide
CID 43255852
(3-cyanophenyl)methanesulfonohydrazide
CID 43476897
1-(3-cyanophenyl)-N-(2-hydroxyethyl)-N-methylmethanesulfonamide
CID 54879646
1-(3-cyanophenyl)-N-(2-methylprop-2-enyl)methanesulfonamide
CID 114616443
1-(3-cyanophenyl)-N-[(2R)-2-hydroxypropyl]methanesulfonamide
CID 83029588
N-butyl-2-[(3-cyanophenyl)methylsulfonyl]acetamide
CID 82177600
1-(3-cyanophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)methanesulfonamide
CID 115363084
1-(3-cyanophenyl)-N-(2-hydroxy-3-methylbutyl)methanesulfonamide
CID 115755079
1-(3-cyanophenyl)-N-(2-methoxypropyl)methanesulfonamide
CID 102697469
1-(3-cyanophenyl)-N-[2-methyl-3-(methylamino)propyl]methanesulfonamide
CID 115302875
1-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-3-yl)methanesulfonamide
CID 103836250
N-[2-[2-(diethylamino)ethoxy]ethyl]-1-(3-methylphenyl)methanesulfonamide
CID 110425166

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-N-[3-(diethylamino)propyl]methanesulfonamide?
The IUPAC name of 1-(3-cyanophenyl)-N-[3-(diethylamino)propyl]methanesulfonamide (CID 78863466) is 1-(3-cyanophenyl)-N-[3-(diethylamino)propyl]methanesulfonamide.
What is the SMILES notation for 1-(3-cyanophenyl)-N-[3-(diethylamino)propyl]methanesulfonamide?
The canonical SMILES for 1-(3-cyanophenyl)-N-[3-(diethylamino)propyl]methanesulfonamide is CCN(CC)CCCNS(=O)(=O)Cc1cccc(C#N)c1.
What is the InChIKey of 1-(3-cyanophenyl)-N-[3-(diethylamino)propyl]methanesulfonamide?
The InChIKey is ZSPRBUBHZVOEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-3-18(4-2)10-6-9-17-21(19,20)13-15-8-5-7-14(11-15)12-16/h5,7-8,11,17H,3-4,6,9-10,13H2,1-2H3.
What are the key properties of 1-(3-cyanophenyl)-N-[3-(diethylamino)propyl]methanesulfonamide?
1-(3-cyanophenyl)-N-[3-(diethylamino)propyl]methanesulfonamide has a molecular weight of 309.44 g/mol, XLogP of 1.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-N-[3-(diethylamino)propyl]methanesulfonamide is sourced from PubChem (CID 78863466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).