N-[3-(dimethylamino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide

C14H17F3N4O3S — CID 71230873

IUPACN-[3-(dimethylamino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H17F3N4O3S/c1-21(2)9-3-8-18-25(22,23)11-6-4-10(5-7-11)12-19-13(24-20-12)14(15,16)17/h4-7,18H,3,8-9H2,1-2H3
InChIKeyIENSWCOQUWBZLF-UHFFFAOYSA-N
MW378.38 g/mol
LogP1.99
Rot. Bonds7

About N-[3-(dimethylamino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide

N-[3-(dimethylamino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide (PubChem CID 71230873) has the molecular formula C14H17F3N4O3S and a molecular weight of 378.38 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
PubChem CID71230873
Molecular FormulaC14H17F3N4O3S
Molecular Weight378.38 g/mol
Exact Mass378.10
IUPAC NameN-[3-(dimethylamino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H17F3N4O3S/c1-21(2)9-3-8-18-25(22,23)11-6-4-10(5-7-11)12-19-13(24-20-12)14(15,16)17/h4-7,18H,3,8-9H2,1-2H3
InChIKeyIENSWCOQUWBZLF-UHFFFAOYSA-N
XLogP1.99
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.99
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 N-[3-(dimethylamino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide (CID 71230873) is N-[3-(dimethylamino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide is CN(C)CCCNS(=O)(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide?
The InChIKey is IENSWCOQUWBZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O3S/c1-21(2)9-3-8-18-25(22,23)11-6-4-10(5-7-11)12-19-13(24-20-12)14(15,16)17/h4-7,18H,3,8-9H2,1-2H3.
What are the key properties of N-[3-(dimethylamino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide?
N-[3-(dimethylamino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide has a molecular weight of 378.38 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 71230873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).