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

C20H15F9N2O3S — CID 127028567

IUPACN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)indole-4-sulfonamide
SMILESCn1ccc2c(S(=O)(=O)N(CC(F)(F)F)c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cccc21
InChIInChI=1S/C20H15F9N2O3S/c1-30-10-9-14-15(30)3-2-4-16(14)35(33,34)31(11-17(21,22)23)13-7-5-12(6-8-13)18(32,19(24,25)26)20(27,28)29/h2-10,32H,11H2,1H3
InChIKeyUOYYRTPEBDTAPD-UHFFFAOYSA-N
MW534.40 g/mol
LogP5.25
Rot. Bonds5

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

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)indole-4-sulfonamide (PubChem CID 127028567) has the molecular formula C20H15F9N2O3S and a molecular weight of 534.40 g/mol. Its IUPAC name is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)indole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)indole-4-sulfonamide
PubChem CID127028567
Molecular FormulaC20H15F9N2O3S
Molecular Weight534.40 g/mol
Exact Mass534.07
IUPAC NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)indole-4-sulfonamide
SMILESCn1ccc2c(S(=O)(=O)N(CC(F)(F)F)c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cccc21
InChIInChI=1S/C20H15F9N2O3S/c1-30-10-9-14-15(30)3-2-4-16(14)35(33,34)31(11-17(21,22)23)13-7-5-12(6-8-13)18(32,19(24,25)26)20(27,28)29/h2-10,32H,11H2,1H3
InChIKeyUOYYRTPEBDTAPD-UHFFFAOYSA-N
XLogP5.25
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.40
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)indole-4-sulfonamide?
The IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)indole-4-sulfonamide (CID 127028567) is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)indole-4-sulfonamide.
What is the SMILES notation for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)indole-4-sulfonamide?
The canonical SMILES for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)indole-4-sulfonamide is Cn1ccc2c(S(=O)(=O)N(CC(F)(F)F)c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cccc21.
What is the InChIKey of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)indole-4-sulfonamide?
The InChIKey is UOYYRTPEBDTAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F9N2O3S/c1-30-10-9-14-15(30)3-2-4-16(14)35(33,34)31(11-17(21,22)23)13-7-5-12(6-8-13)18(32,19(24,25)26)20(27,28)29/h2-10,32H,11H2,1H3.
What are the key properties of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)indole-4-sulfonamide?
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)indole-4-sulfonamide has a molecular weight of 534.40 g/mol, XLogP of 5.25, 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]-1-methyl-N-(2,2,2-trifluoroethyl)indole-4-sulfonamide is sourced from PubChem (CID 127028567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).