N-[4-(1,1,1,3,3,4,4,5,5,5-decafluoro-2-hydroxypentan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C19H12F13NO3S — CID 24776340

IUPACN-[4-(1,1,1,3,3,4,4,5,5,5-decafluoro-2-hydroxypentan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C19H12F13NO3S/c20-14(21,22)10-33(37(35,36)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(34,18(27,28)29)16(23,24)17(25,26)19(30,31)32/h1-9,34H,10H2
InChIKeyXUVYNXAYRAIJTP-UHFFFAOYSA-N
MW581.35 g/mol
LogP6.03
Rot. Bonds7

About N-[4-(1,1,1,3,3,4,4,5,5,5-decafluoro-2-hydroxypentan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide

N-[4-(1,1,1,3,3,4,4,5,5,5-decafluoro-2-hydroxypentan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 24776340) has the molecular formula C19H12F13NO3S and a molecular weight of 581.35 g/mol. Its IUPAC name is N-[4-(1,1,1,3,3,4,4,5,5,5-decafluoro-2-hydroxypentan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1,1,1,3,3,4,4,5,5,5-decafluoro-2-hydroxypentan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID24776340
Molecular FormulaC19H12F13NO3S
Molecular Weight581.35 g/mol
Exact Mass581.03
IUPAC NameN-[4-(1,1,1,3,3,4,4,5,5,5-decafluoro-2-hydroxypentan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C19H12F13NO3S/c20-14(21,22)10-33(37(35,36)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(34,18(27,28)29)16(23,24)17(25,26)19(30,31)32/h1-9,34H,10H2
InChIKeyXUVYNXAYRAIJTP-UHFFFAOYSA-N
XLogP6.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.35
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-[benzenesulfonyl(2,2,2-trifluoroethyl)amino]benzamide
CID 72724687
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-3-sulfonamide
CID 162577615
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)cyclopropanesulfonamide
CID 72722948
methyl 2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2829556
N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]benzenesulfonamide
CID 45281207
N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60762861
N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-nitrobenzenesulfonamide
CID 86686467
1,1,1,3,3,4,4,4-octafluoro-2-phenylbutan-2-ol
CID 14401239
N-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(3-methylsulfonylphenyl)ethyl]phenyl]benzenesulfonamide
CID 71126465
N-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzenesulfonamide
CID 89297581

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,1,3,3,4,4,5,5,5-decafluoro-2-hydroxypentan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 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) is N-[4-(1,1,1,3,3,4,4,5,5,5-decafluoro-2-hydroxypentan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(1,1,1,3,3,4,4,5,5,5-decafluoro-2-hydroxypentan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for N-[4-(1,1,1,3,3,4,4,5,5,5-decafluoro-2-hydroxypentan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide is O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of N-[4-(1,1,1,3,3,4,4,5,5,5-decafluoro-2-hydroxypentan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is XUVYNXAYRAIJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F13NO3S/c20-14(21,22)10-33(37(35,36)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(34,18(27,28)29)16(23,24)17(25,26)19(30,31)32/h1-9,34H,10H2.
What are the key properties of N-[4-(1,1,1,3,3,4,4,5,5,5-decafluoro-2-hydroxypentan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
N-[4-(1,1,1,3,3,4,4,5,5,5-decafluoro-2-hydroxypentan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 581.35 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,1,3,3,4,4,5,5,5-decafluoro-2-hydroxypentan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 24776340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).