(4S)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyridazin-3-yl-2,3-dihydrochromene-7-sulfonamide

C24H23F4N3O3S — CID 126668978

IUPAC(4S)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyridazin-3-yl-2,3-dihydrochromene-7-sulfonamide
SMILESC[C@@]1(c2ccc(C(F)(F)F)cc2CCCF)CCOc2cc(S(=O)(=O)Nc3cccnn3)ccc21
InChIInChI=1S/C24H23F4N3O3S/c1-23(19-8-6-17(24(26,27)28)14-16(19)4-2-11-25)10-13-34-21-15-18(7-9-20(21)23)35(32,33)31-22-5-3-12-29-30-22/h3,5-9,12,14-15H,2,4,10-11,13H2,1H3,(H,30,31)/t23-/m0/s1
InChIKeyZQBOIBITGBWGGU-QHCPKHFHSA-N
MW509.53 g/mol
LogP5.29
Rot. Bonds7

About (4S)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyridazin-3-yl-2,3-dihydrochromene-7-sulfonamide

(4S)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyridazin-3-yl-2,3-dihydrochromene-7-sulfonamide (PubChem CID 126668978) has the molecular formula C24H23F4N3O3S and a molecular weight of 509.53 g/mol. Its IUPAC name is (4S)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyridazin-3-yl-2,3-dihydrochromene-7-sulfonamide.

Molecular Properties

Compound Name(4S)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyridazin-3-yl-2,3-dihydrochromene-7-sulfonamide
PubChem CID126668978
Molecular FormulaC24H23F4N3O3S
Molecular Weight509.53 g/mol
Exact Mass509.14
IUPAC Name(4S)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyridazin-3-yl-2,3-dihydrochromene-7-sulfonamide
SMILESC[C@@]1(c2ccc(C(F)(F)F)cc2CCCF)CCOc2cc(S(=O)(=O)Nc3cccnn3)ccc21
InChIInChI=1S/C24H23F4N3O3S/c1-23(19-8-6-17(24(26,27)28)14-16(19)4-2-11-25)10-13-34-21-15-18(7-9-20(21)23)35(32,33)31-22-5-3-12-29-30-22/h3,5-9,12,14-15H,2,4,10-11,13H2,1H3,(H,30,31)/t23-/m0/s1
InChIKeyZQBOIBITGBWGGU-QHCPKHFHSA-N
XLogP5.29
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-[2-(4-iodobutyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyrimidin-2-yl-2,3-dihydrochromene-7-sulfonamide
CID 126668634
(4S)-4-methyl-4-[2-(2-oxo-1,3-oxazolidin-3-yl)-4-(trifluoromethyl)phenyl]-N-pyridazin-3-yl-2,3-dihydrochromene-7-sulfonamide
CID 126668992
(4R)-4-[2-propyl-4-(trifluoromethyl)phenyl]-N-pyridazin-3-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668384
4-[2-[(4S)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid
CID 126668509
(4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide
CID 126668610
(4R)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668974
(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126650573
4-fluoro-3-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide
CID 106084156
(2,3,4,5,6-pentafluorophenyl) (4S)-4-methyl-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonate
CID 126668454
3,3-dimethyl-2-oxo-N-pyridazin-3-yl-1H-indole-5-sulfonamide
CID 167808491
(4R)-4-[2-(4-iodobutyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668633
4-methyl-N-pyridazin-3-ylbenzenesulfonamide
CID 118115921

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyridazin-3-yl-2,3-dihydrochromene-7-sulfonamide?
The IUPAC name of (4S)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyridazin-3-yl-2,3-dihydrochromene-7-sulfonamide (CID 126668978) is (4S)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyridazin-3-yl-2,3-dihydrochromene-7-sulfonamide.
What is the SMILES notation for (4S)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyridazin-3-yl-2,3-dihydrochromene-7-sulfonamide?
The canonical SMILES for (4S)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyridazin-3-yl-2,3-dihydrochromene-7-sulfonamide is C[C@@]1(c2ccc(C(F)(F)F)cc2CCCF)CCOc2cc(S(=O)(=O)Nc3cccnn3)ccc21.
What is the InChIKey of (4S)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyridazin-3-yl-2,3-dihydrochromene-7-sulfonamide?
The InChIKey is ZQBOIBITGBWGGU-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H23F4N3O3S/c1-23(19-8-6-17(24(26,27)28)14-16(19)4-2-11-25)10-13-34-21-15-18(7-9-20(21)23)35(32,33)31-22-5-3-12-29-30-22/h3,5-9,12,14-15H,2,4,10-11,13H2,1H3,(H,30,31)/t23-/m0/s1.
What are the key properties of (4S)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyridazin-3-yl-2,3-dihydrochromene-7-sulfonamide?
(4S)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyridazin-3-yl-2,3-dihydrochromene-7-sulfonamide has a molecular weight of 509.53 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyridazin-3-yl-2,3-dihydrochromene-7-sulfonamide is sourced from PubChem (CID 126668978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).