N-(2,2-dimethoxyethyl)-3,5-bis(trifluoromethyl)benzenesulfonamide

C12H13F6NO4S — CID 3436267

IUPACN-(2,2-dimethoxyethyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCOC(CNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)OC
InChIInChI=1S/C12H13F6NO4S/c1-22-10(23-2)6-19-24(20,21)9-4-7(11(13,14)15)3-8(5-9)12(16,17)18/h3-5,10,19H,6H2,1-2H3
InChIKeyTVZGIIQDBJKCRV-UHFFFAOYSA-N
MW381.29 g/mol
LogP2.62
Rot. Bonds6

About N-(2,2-dimethoxyethyl)-3,5-bis(trifluoromethyl)benzenesulfonamide

N-(2,2-dimethoxyethyl)-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 3436267) has the molecular formula C12H13F6NO4S and a molecular weight of 381.29 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID3436267
Molecular FormulaC12H13F6NO4S
Molecular Weight381.29 g/mol
Exact Mass381.05
IUPAC NameN-(2,2-dimethoxyethyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCOC(CNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)OC
InChIInChI=1S/C12H13F6NO4S/c1-22-10(23-2)6-19-24(20,21)9-4-7(11(13,14)15)3-8(5-9)12(16,17)18/h3-5,10,19H,6H2,1-2H3
InChIKeyTVZGIIQDBJKCRV-UHFFFAOYSA-N
XLogP2.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 2804037
ethyl 3-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]-4-oxobutanoate
CID 101486621
N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 8716782
3,4-dichloro-N-(2,2-dimethoxyethyl)benzenesulfonamide
CID 3498417
N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide;methanol
CID 171100231
3-chloro-N-[(2R)-2-(ethylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide
CID 120713889
N-(2-bromo-3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 114296184
4-bromo-N-(2,2-dimethoxyethyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3866448
4-bromo-N-(2,2-dimethoxyethyl)-3-methylbenzenesulfonamide
CID 60707811
N-[2-methoxy-2-(2-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90598156
N-(2-methylpropyl)-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 142170744
3,5-bis(trifluoromethyl)-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide
CID 3471758

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 3436267) is N-(2,2-dimethoxyethyl)-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-3,5-bis(trifluoromethyl)benzenesulfonamide is COC(CNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is TVZGIIQDBJKCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6NO4S/c1-22-10(23-2)6-19-24(20,21)9-4-7(11(13,14)15)3-8(5-9)12(16,17)18/h3-5,10,19H,6H2,1-2H3.
What are the key properties of N-(2,2-dimethoxyethyl)-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-(2,2-dimethoxyethyl)-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 381.29 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 3436267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).