N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)phenyl]benzenesulfonamide

C20H19F6NO3S — CID 45489655

IUPACN-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)phenyl]benzenesulfonamide
SMILESC=CCOC(c1ccc(N(CC)S(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H19F6NO3S/c1-3-14-30-18(19(21,22)23,20(24,25)26)15-10-12-16(13-11-15)27(4-2)31(28,29)17-8-6-5-7-9-17/h3,5-13H,1,4,14H2,2H3
InChIKeyXGOMWWOQXQUUDD-UHFFFAOYSA-N
MW467.43 g/mol
LogP5.42
Rot. Bonds8

About N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)phenyl]benzenesulfonamide

N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)phenyl]benzenesulfonamide (PubChem CID 45489655) has the molecular formula C20H19F6NO3S and a molecular weight of 467.43 g/mol. Its IUPAC name is N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)phenyl]benzenesulfonamide
PubChem CID45489655
Molecular FormulaC20H19F6NO3S
Molecular Weight467.43 g/mol
Exact Mass467.10
IUPAC NameN-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)phenyl]benzenesulfonamide
SMILESC=CCOC(c1ccc(N(CC)S(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H19F6NO3S/c1-3-14-30-18(19(21,22)23,20(24,25)26)15-10-12-16(13-11-15)27(4-2)31(28,29)17-8-6-5-7-9-17/h3,5-13H,1,4,14H2,2H3
InChIKeyXGOMWWOQXQUUDD-UHFFFAOYSA-N
XLogP5.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.43
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]benzenesulfonamide
CID 45281207
tert-butyl 2-[2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
CID 45489635
methyl 2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2829556
2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetic acid
CID 92649142
N-[4-(1,1,2,3,3,3-hexafluoro-2-hydroxypropyl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 87929763
N-[4-(2-hydroxypropan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 127029953
4-N-ethyl-1-N,1-N-dimethyl-4-N-phenylbenzene-1,4-disulfonamide
CID 26951667
N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-nitrobenzenesulfonamide
CID 86686467
4-ethylsulfonyl-N-phenyl-N-prop-2-enylbenzenesulfonamide
CID 52706398
N-[4-(1,1,1,3,3,4,4,5,5,5-decafluoro-2-hydroxypentan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 24776340
N-ethyl-N-(3-methylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 3835730
4-[benzenesulfonyl(prop-2-enyl)amino]-N-[(Z)-butan-2-ylideneamino]benzamide
CID 92644415

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)phenyl]benzenesulfonamide (CID 45489655) is N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)phenyl]benzenesulfonamide is C=CCOC(c1ccc(N(CC)S(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)phenyl]benzenesulfonamide?
The InChIKey is XGOMWWOQXQUUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6NO3S/c1-3-14-30-18(19(21,22)23,20(24,25)26)15-10-12-16(13-11-15)27(4-2)31(28,29)17-8-6-5-7-9-17/h3,5-13H,1,4,14H2,2H3.
What are the key properties of N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)phenyl]benzenesulfonamide?
N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)phenyl]benzenesulfonamide has a molecular weight of 467.43 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 45489655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).