N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-3-sulfonamide

C16H12F9NO3S2 — CID 162577615

IUPACN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-3-sulfonamide
SMILESCc1cc(S(=O)(=O)N(CC(F)(F)F)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cs1
InChIInChI=1S/C16H12F9NO3S2/c1-9-6-12(7-30-9)31(28,29)26(8-13(17,18)19)11-4-2-10(3-5-11)14(27,15(20,21)22)16(23,24)25/h2-7,27H,8H2,1H3
InChIKeyWEPLUJNBDNBPFE-UHFFFAOYSA-N
MW501.39 g/mol
LogP5.13
Rot. Bonds5

About N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-3-sulfonamide

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-3-sulfonamide (PubChem CID 162577615) has the molecular formula C16H12F9NO3S2 and a molecular weight of 501.39 g/mol. Its IUPAC name is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-3-sulfonamide
PubChem CID162577615
Molecular FormulaC16H12F9NO3S2
Molecular Weight501.39 g/mol
Exact Mass501.01
IUPAC NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-3-sulfonamide
SMILESCc1cc(S(=O)(=O)N(CC(F)(F)F)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cs1
InChIInChI=1S/C16H12F9NO3S2/c1-9-6-12(7-30-9)31(28,29)26(8-13(17,18)19)11-4-2-10(3-5-11)14(27,15(20,21)22)16(23,24)25/h2-7,27H,8H2,1H3
InChIKeyWEPLUJNBDNBPFE-UHFFFAOYSA-N
XLogP5.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.39
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)cyclopropanesulfonamide
CID 72722948
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
N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-nitrobenzenesulfonamide
CID 86686467
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylmethanesulfonamide
CID 10154925
4-methyl-N-pyridin-4-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 75449046
4-bromo-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide
CID 20704088
4-[benzenesulfonyl(2,2,2-trifluoroethyl)amino]benzamide
CID 72724687
2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(4-methoxyphenyl)sulfonylanilino]-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 23519223
1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 631065
5-chloro-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylthiophene-3-sulfonamide;2,5-dichloro-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylthiophene-3-sulfonamide;N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylthiophene-2-sulfonamide;methane
CID 158770932

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-3-sulfonamide?
The IUPAC name of 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) is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-3-sulfonamide.
What is the SMILES notation for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-3-sulfonamide?
The canonical SMILES for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-3-sulfonamide is Cc1cc(S(=O)(=O)N(CC(F)(F)F)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cs1.
What is the InChIKey of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-3-sulfonamide?
The InChIKey is WEPLUJNBDNBPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F9NO3S2/c1-9-6-12(7-30-9)31(28,29)26(8-13(17,18)19)11-4-2-10(3-5-11)14(27,15(20,21)22)16(23,24)25/h2-7,27H,8H2,1H3.
What are the key properties of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-3-sulfonamide?
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-3-sulfonamide has a molecular weight of 501.39 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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]-5-methyl-N-(2,2,2-trifluoroethyl)thiophene-3-sulfonamide is sourced from PubChem (CID 162577615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).