N-[3-(dimethylamino)propyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

C13H16F6N2O2S — CID 2804292

IUPACN-[3-(dimethylamino)propyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H16F6N2O2S/c1-21(2)5-3-4-20-24(22,23)11-7-9(12(14,15)16)6-10(8-11)13(17,18)19/h6-8,20H,3-5H2,1-2H3
InChIKeyAXMHMMWJMITEFG-UHFFFAOYSA-N
MW378.34 g/mol
LogP2.95
Rot. Bonds6

About N-[3-(dimethylamino)propyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

N-[3-(dimethylamino)propyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 2804292) has the molecular formula C13H16F6N2O2S and a molecular weight of 378.34 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID2804292
Molecular FormulaC13H16F6N2O2S
Molecular Weight378.34 g/mol
Exact Mass378.08
IUPAC NameN-[3-(dimethylamino)propyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H16F6N2O2S/c1-21(2)5-3-4-20-24(22,23)11-7-9(12(14,15)16)6-10(8-11)13(17,18)19/h6-8,20H,3-5H2,1-2H3
InChIKeyAXMHMMWJMITEFG-UHFFFAOYSA-N
XLogP2.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
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 N-[3-(dimethylamino)propyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 2804292) is N-[3-(dimethylamino)propyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is CN(C)CCCNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is AXMHMMWJMITEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F6N2O2S/c1-21(2)5-3-4-20-24(22,23)11-7-9(12(14,15)16)6-10(8-11)13(17,18)19/h6-8,20H,3-5H2,1-2H3.
What are the key properties of N-[3-(dimethylamino)propyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-[3-(dimethylamino)propyl]-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 378.34 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 2804292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).