N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isochromene-7-sulfonamide

C19H19F4NO3S — CID 168898398

IUPACN-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isochromene-7-sulfonamide
SMILESCCN(C(c1ccc(F)cc1)C(F)(F)F)S(=O)(=O)c1ccc2c(c1)COCC2
InChIInChI=1S/C19H19F4NO3S/c1-2-24(18(19(21,22)23)14-3-6-16(20)7-4-14)28(25,26)17-8-5-13-9-10-27-12-15(13)11-17/h3-8,11,18H,2,9-10,12H2,1H3
InChIKeyAPCZYVYPLBNDSA-UHFFFAOYSA-N
MW417.42 g/mol
LogP4.21
Rot. Bonds5

About N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isochromene-7-sulfonamide

N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isochromene-7-sulfonamide (PubChem CID 168898398) has the molecular formula C19H19F4NO3S and a molecular weight of 417.42 g/mol. Its IUPAC name is N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isochromene-7-sulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isochromene-7-sulfonamide
PubChem CID168898398
Molecular FormulaC19H19F4NO3S
Molecular Weight417.42 g/mol
Exact Mass417.10
IUPAC NameN-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isochromene-7-sulfonamide
SMILESCCN(C(c1ccc(F)cc1)C(F)(F)F)S(=O)(=O)c1ccc2c(c1)COCC2
InChIInChI=1S/C19H19F4NO3S/c1-2-24(18(19(21,22)23)14-3-6-16(20)7-4-14)28(25,26)17-8-5-13-9-10-27-12-15(13)11-17/h3-8,11,18H,2,9-10,12H2,1H3
InChIKeyAPCZYVYPLBNDSA-UHFFFAOYSA-N
XLogP4.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

US20250115569, Example 36
CID 168898584
3-(4-Methylphenyl)sulfonyl-2-phenyl-1,3-oxazinane
CID 46707965
2-(4-Fluorophenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)morpholine
CID 42949951
(RS)-2-(4-Fluoro-phenyl)-1-(4-methoxymethyl-benzenesulfonyl)-pyrrolidine
CID 21706731
4-Benzyl-5-(2-fluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 53390246
4-Benzyl-5-(2,6-difluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 53390339
4-Benzyl-5-(2,5-difluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 68233361
4-(Cyclohexa-2,4-dien-1-ylmethyl)-5-(2,6-difluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 68233433
4-(Cyclohexa-2,4-dien-1-ylmethyl)-5-[2-(trifluoromethyl)phenyl]sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 68233438
4-Benzyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 68233443
4-(Cyclohexa-2,4-dien-1-ylmethyl)-5-(2-fluorophenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 68250024
4-(Cyclohexa-2,4-dien-1-ylmethyl)-5-(3-fluoro-2-methylphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 68250025

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isochromene-7-sulfonamide?
The IUPAC name of N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isochromene-7-sulfonamide (CID 168898398) is N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isochromene-7-sulfonamide.
What is the SMILES notation for N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isochromene-7-sulfonamide?
The canonical SMILES for N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isochromene-7-sulfonamide is CCN(C(c1ccc(F)cc1)C(F)(F)F)S(=O)(=O)c1ccc2c(c1)COCC2.
What is the InChIKey of N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isochromene-7-sulfonamide?
The InChIKey is APCZYVYPLBNDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4NO3S/c1-2-24(18(19(21,22)23)14-3-6-16(20)7-4-14)28(25,26)17-8-5-13-9-10-27-12-15(13)11-17/h3-8,11,18H,2,9-10,12H2,1H3.
What are the key properties of N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isochromene-7-sulfonamide?
N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isochromene-7-sulfonamide has a molecular weight of 417.42 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isochromene-7-sulfonamide is sourced from PubChem (CID 168898398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).