N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylbenzenesulfonamide

C16H13F6NO3S — CID 2316184

IUPACN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H13F6NO3S/c1-10-2-8-13(9-3-10)27(25,26)23-12-6-4-11(5-7-12)14(24,15(17,18)19)16(20,21)22/h2-9,23-24H,1H3
InChIKeyOOZIDWWPZBDPMQ-UHFFFAOYSA-N
MW413.34 g/mol
LogP4.11
Rot. Bonds4

About N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylbenzenesulfonamide

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 2316184) has the molecular formula C16H13F6NO3S and a molecular weight of 413.34 g/mol. Its IUPAC name is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylbenzenesulfonamide
PubChem CID2316184
Molecular FormulaC16H13F6NO3S
Molecular Weight413.34 g/mol
Exact Mass413.05
IUPAC NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H13F6NO3S/c1-10-2-8-13(9-3-10)27(25,26)23-12-6-4-11(5-7-12)14(24,15(17,18)19)16(20,21)22/h2-9,23-24H,1H3
InChIKeyOOZIDWWPZBDPMQ-UHFFFAOYSA-N
XLogP4.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,2,2-Trifluoroethyl)-N-(4-(2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl)phenyl)-benzenesulfonamide
CID 447912
N-[4-(1,1,1,3,3,3-Hexafluoro-2-Hydroxypropan-2-Yl)phenyl]-N-Methylbenzenesulfonamide
CID 10112384
N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 24776332
N-[4-(1-cyclohexyl-2,2,2-trifluoro-1-hydroxyethyl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 16072077
N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 24776333
N-[4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 24776334
N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 24776338
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
4-tert-butyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
CID 44237404
N,4-dimethyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]benzenesulfonamide
CID 1206091
N1-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N1-methylbenzene-1,3-disulfonamide
CID 11705887
N-(1-Methylethyl)-N-[4-(2,2,2-trifluoro-1-hydroxy-1-methylethyl)phenyl]benzenesulfonamide
CID 12000645

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylbenzenesulfonamide (CID 2316184) is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is OOZIDWWPZBDPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6NO3S/c1-10-2-8-13(9-3-10)27(25,26)23-12-6-4-11(5-7-12)14(24,15(17,18)19)16(20,21)22/h2-9,23-24H,1H3.
What are the key properties of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylbenzenesulfonamide?
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 413.34 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 2316184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).