(4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide

C25H24F4N4O4S — CID 126668610

IUPAC(4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide
SMILESC[C@@]1(c2ccc(C(F)(F)F)cc2N2CCOCC2)CCOc2cc(S(=O)(=O)Nc3ncc(F)cn3)ccc21
InChIInChI=1S/C25H24F4N4O4S/c1-24(19-4-2-16(25(27,28)29)12-21(19)33-7-10-36-11-8-33)6-9-37-22-13-18(3-5-20(22)24)38(34,35)32-23-30-14-17(26)15-31-23/h2-5,12-15H,6-11H2,1H3,(H,30,31,32)/t24-/m0/s1
InChIKeyPKJSRDSLJQXQPB-DEOSSOPVSA-N
MW552.55 g/mol
LogP4.36
Rot. Bonds5

About (4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide

(4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide (PubChem CID 126668610) has the molecular formula C25H24F4N4O4S and a molecular weight of 552.55 g/mol. Its IUPAC name is (4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide.

Molecular Properties

Compound Name(4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide
PubChem CID126668610
Molecular FormulaC25H24F4N4O4S
Molecular Weight552.55 g/mol
Exact Mass552.15
IUPAC Name(4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide
SMILESC[C@@]1(c2ccc(C(F)(F)F)cc2N2CCOCC2)CCOc2cc(S(=O)(=O)Nc3ncc(F)cn3)ccc21
InChIInChI=1S/C25H24F4N4O4S/c1-24(19-4-2-16(25(27,28)29)12-21(19)33-7-10-36-11-8-33)6-9-37-22-13-18(3-5-20(22)24)38(34,35)32-23-30-14-17(26)15-31-23/h2-5,12-15H,6-11H2,1H3,(H,30,31,32)/t24-/m0/s1
InChIKeyPKJSRDSLJQXQPB-DEOSSOPVSA-N
XLogP4.36
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.55
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135184672
(4S)-N-(5-fluoropyrimidin-2-yl)-4-[2-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
CID 159071625
4-[2-[(4S)-7-[(6-fluoro-2-pyridinyl)sulfamoyl]-4-methyl-2,3-dihydrochromen-4-yl]-5-(trifluoromethyl)phenyl]benzoic acid
CID 126668509
(4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668959
(4S)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-4-methyl-N-pyridazin-3-yl-2,3-dihydrochromene-7-sulfonamide
CID 126668978
4-ethyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 7594494
(4S)-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135196605
(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
(4R)-4-[2-(3-oxomorpholin-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126669001
N-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 91968636

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide?
The IUPAC name of (4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide (CID 126668610) is (4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide.
What is the SMILES notation for (4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide?
The canonical SMILES for (4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide is C[C@@]1(c2ccc(C(F)(F)F)cc2N2CCOCC2)CCOc2cc(S(=O)(=O)Nc3ncc(F)cn3)ccc21.
What is the InChIKey of (4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide?
The InChIKey is PKJSRDSLJQXQPB-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H24F4N4O4S/c1-24(19-4-2-16(25(27,28)29)12-21(19)33-7-10-36-11-8-33)6-9-37-22-13-18(3-5-20(22)24)38(34,35)32-23-30-14-17(26)15-31-23/h2-5,12-15H,6-11H2,1H3,(H,30,31,32)/t24-/m0/s1.
What are the key properties of (4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide?
(4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide has a molecular weight of 552.55 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(5-fluoropyrimidin-2-yl)-4-methyl-4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonamide is sourced from PubChem (CID 126668610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).