N-[[3-fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide

C25H23F4NO4S — CID 141309328

IUPACN-[[3-fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide
SMILESCC1(C)CCc2cc(S(=O)(=O)NCc3cc(F)cc(-c4cccc(OC(F)(F)F)c4)c3)ccc2O1
InChIInChI=1S/C25H23F4NO4S/c1-24(2)9-8-18-14-22(6-7-23(18)34-24)35(31,32)30-15-16-10-19(12-20(26)11-16)17-4-3-5-21(13-17)33-25(27,28)29/h3-7,10-14,30H,8-9,15H2,1-2H3
InChIKeyQJFNHFQOYIOKDV-UHFFFAOYSA-N
MW509.52 g/mol
LogP5.97
Rot. Bonds6

About N-[[3-fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide

N-[[3-fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide (PubChem CID 141309328) has the molecular formula C25H23F4NO4S and a molecular weight of 509.52 g/mol. Its IUPAC name is N-[[3-fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide
PubChem CID141309328
Molecular FormulaC25H23F4NO4S
Molecular Weight509.52 g/mol
Exact Mass509.13
IUPAC NameN-[[3-fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide
SMILESCC1(C)CCc2cc(S(=O)(=O)NCc3cc(F)cc(-c4cccc(OC(F)(F)F)c4)c3)ccc2O1
InChIInChI=1S/C25H23F4NO4S/c1-24(2)9-8-18-14-22(6-7-23(18)34-24)35(31,32)30-15-16-10-19(12-20(26)11-16)17-4-3-5-21(13-17)33-25(27,28)29/h3-7,10-14,30H,8-9,15H2,1-2H3
InChIKeyQJFNHFQOYIOKDV-UHFFFAOYSA-N
XLogP5.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.52
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide?
The IUPAC name of N-[[3-fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide (CID 141309328) is N-[[3-fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide.
What is the SMILES notation for N-[[3-fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide?
The canonical SMILES for N-[[3-fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide is CC1(C)CCc2cc(S(=O)(=O)NCc3cc(F)cc(-c4cccc(OC(F)(F)F)c4)c3)ccc2O1.
What is the InChIKey of N-[[3-fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide?
The InChIKey is QJFNHFQOYIOKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4NO4S/c1-24(2)9-8-18-14-22(6-7-23(18)34-24)35(31,32)30-15-16-10-19(12-20(26)11-16)17-4-3-5-21(13-17)33-25(27,28)29/h3-7,10-14,30H,8-9,15H2,1-2H3.
What are the key properties of N-[[3-fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide?
N-[[3-fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide has a molecular weight of 509.52 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide is sourced from PubChem (CID 141309328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).